Curriculum Vitae - Max-Planck-Institut für biophysikalische Chemie

Transcription

Curriculum Vitae
Prof. Dr. Karl Helmut Grubmüller
Office: Max-Planck-Institute for Biophysical Chemistry
Theoretical Molecular Biophysics Group
Am Faßberg 11, 37077 Göttingen, Germany
+49(0)551-201-2301/-2300, hgrubmu@gwdg.de
Home: Minkowskiweg 10
37077 Göttingen, +49-551-531 78 68
Born July 31, 1965, Munich, Germany
Education:
2002
Habilitation, venia legendi for Physics, University of Göttingen,
1994
Doctorate, summa cum laude, Technical University of Munich
1991–1993
Physics Department, Munich; since 1993 Theoretical
Biophysics Group, Ludwig-Maximilians-University, Munich
(supervisor: Prof. Paul Tavan), PhD Thesis “Molecular
Dynamics of Proteins at Long Time Scales”
1990
Diploma (final examination)
1989–1990
Physics Department, Munich (supervisor: Prof. Klaus
Schulten), diploma thesis “Dynamics Simulation of Very Large
Macromolecules with a Parallel Computer”
1985–1990
Technical University of Munich, study of physics
Professional Record:
2005–
Honorary Professor for Physics, University of Göttingen
2003–
Director, Max-Planck-Institute for Biophysical Chemistry, Göttingen
Head of the Theoretical and Computational Biophysics Department
2003
Associate Professor for Biomolecular Sciences
at the École Polytechnique Fédérale de Lausanne (EPFL)
1998–2003
Head of the Theoretical Molecular Biophysics Group at the
Max Planck Institute for Biophysical Chemistry, Göttingen
1997
EMBO fellow at the Institute for Molecular Biology and Biophysics,
Federal Institute of Technology (ETH) Zurich, Switzerland
1994–1996
Research visits at the Laboratoire de Biophysique
Moleculaire et Cellulaire, CENG, Grenoble, France
1994–1998
Postdoctoral assistant at the Theoretical Biophysics Group,
University of Munich
1990/1991
Research visits at the Theoretical Biophysics Group, Beckman
Institute, University of Illinois at Urbana/Champaign, U.S.A.
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Summary
Research Interests:
Theory and simulation of biomolecular structure, dynamics, and function
72 publications, 34 publications in Refereed International Journals
155 talks given, 65 invited talks at Conferences and Workshops
Max Planck Society, Scientific Member
German Science Foundation (DFG), Member of the Reviewing Panel
European Biophysical Socienties’ Association (EBSA), Executive Committee Member
Biophysical Journal, Editorial Board Member
Current Nanoscience, Editorial Board Member
Biointerphases, Editorial Board Member
Current Chemical Biology, Editorial Board Member
Referee assistance for 40+ Journals and 11 funding agencies, ca. 50 reports per year
Member of 4 appointment committees
Organized 12 conferences and workshops
Grants approved: ca. 5.5 Mio
11 years’ teaching experience
24 supervised Theses
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Research Accomplishments of H.G. and Co-workers
First molecular dynamics simulation of water permeation through aquaglyceroporins
· Refined aquaporin structure from cryo electron microscopy
· Explained aquaporin proton filter mechanism
· Accurate computation of water permeation rates
First force probe MD simulation of mechanical energy transfer in F1 ATPase
First molecular dynamics simulation of single molecule force probe experiments
· First calculation of unbinding forces
· Atomic model for streptavidin/biotin unbinding mechanism
· Atomic model for antibody/antigen (AN02/hapten) unbinding mechanism
· Microscopic explanation of elastic properties of polysaccharides
Statistical mechanics of single molecule experiments
· Developed method to reconstruct energy landscapes from dynamic force spectroscopy
· Developed method to extract conformational motions from single molecule FRET
Contributions to the statistical mechanics of conformational substates and the structural
dynamics of proteins
· First method to predict slow (µs) conformational transitions
· Developed method to predict chemical reaction pathways
· Developed definition of conformational substates as free energy minima
· Defined relevant conformational degrees of freedom
· Structural interpretation of taxonomic myoglobin substates at the atomic level
· Systematic characterization of reversible peptide folding dynamics
Conformational plasticity of membrane fusion proteins
· Calculated thermodynamic stability of SNARE protein mutants
· Calculated structure and mechanical properties of SNARE linker region
Co-author of EGO, a very efficient molecular dynamics code
· Developed efficient molecular dynamics methods
· Problem-oriented evaluations of molecular dynamics methods
Author of SOLVATE, a program to generate physiological explicit solvent models
Author of FretTrace, a program for maximum likelihood interprestation of FRET data
Contributions to parallel computing
· Built first parallel computer used for molecular dynamics simulations
· First efficient parallel molecular dynamics program
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Current Position
Director at the Max-Planck-Institute for Biophysical Chemistry, Göttingen, Germany
Head of the Theoretical and Computational Biophysics Department
Positions Offered but not accepted
2002: Professor (C4) in Theoretical Biophysics, Düsseldorf University
2001: Head of Theoretical Biophysics Research Group, Jülich Research Center
Professional Memberships
Max Planck Society
German Science Foundation (DFG, elected member of the review board 2003–)
Fritz Haber Minerva Research Center for Molecular Dynamics (member of the advisory
board 2005–)
European Biophysical Socienties’ Association (EBSA, Executive Committee Member
2005–)
German Biophysical Society, DGfB (Panel Member 1997–2000)
German Physical Society, DPG
Biophysical Society (U.S.A.)
American Association for the Advancement of Science (AAAS)
Göttingen Computer Center (GWDG) Scientific Advisory Board
Editorial Board Member
Biophysical Journal (2002–)
Current Nanoscience (2004–)
Biointerphases (2006–)
Current Chemical Biology (2006–)
Referee assistance for Journals
(Currently ca. 50 reports per year)
Nature
Science
Nature Struct. Biol.
Nature Materials
Nature Biotechnology
Proc. Natl. Acad. Sci., U.S.A.
Physical Review Letters
Biophysical Journal
Angewandte Chemie, Intl. Ed.
Journal of the American Chemical Society (JACS)
Biochemistry
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Journal of Molecular Biology
Biopolymers
EMBO reports
Journal of Chemical Physics
Journal of Physical Chemistry
Chem. Phys. Chem.
Chem. Bio. Chem.
Chemistry – A Europ. J.
Biophysical Chemistry
Journal of Medicinal Chemistry
Biochimica Biophysica Acta (BBA)
Proteins Structure, Function and Genetics
European Biophysical Journal
FEBS Letters
Structure
The European Physical Journal
Europhysics Letters
Journal of Biological Inorganic Chemistry
Journal of Chemical Physics and Physical Chemistry
Journal of Computational Physics
Journal of Computational Chemistry
Journal of Structural Biology
Journal of Molecular Modeling
Biological Chemistry
Computer Physics Communications
SIAM Journal on Scientific Computing
Journal of Biomolecular Structure and Dynamics
Supramolecular Science
Zeitschrift für Physikalische Chemie (Intl. Ed.)
Journal of Theoretical Biology
Polymer and Cell Dynamics: Multicsale Modeling and Numerical Simulations
Lecture Notes in Computational Science and Engineering
Referee assistance for Funding Agencies
Deutsche Forschungsgemeinschaft (DFG; member of the review board), Germany
Depertment of Energy (DOE), U.S.A.
Schweizerischer Nationalfonds, Switzerland
European Science Foundation (ESF)
Engineering and Physical Sciences Research Council, UK
Biotechnology and Biological Sciences Research Council, UK
Dutch National Science Foundation (NWO), NL
Fonds voor Wetenschappelijk Onderzoek – Vlaanderen (FWO), NL
The Israel Science Foundation
Minerva-Weizmann Foundation
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Boehringer Ingelheim Fonds
Member of Appointment Committees
Max-Planck-Institute for Molecular Physiology, Dortmund
Max-Planck-Institute for the Dynamics of Complex Systems, Magdeburg
Saarland University, Theoretical Physics
Max-Planck-Society, Gründungskommission Centre for Free Electron Laser Studies
(CFEL)
Organized Conferences, Meetings, and Seminars
Summer School ’Nanostudienwoche’, Swiss Study Foundation, Engelberg, Switzerland,
Aug. 2005, 14 participants
5. Workshop Computer Simulation and Theory of Biomolecules, Kloster Hünfeld, Germany, May 2005
John von Neumann Winter School Computational Soft Matter: From Synthetic Polymers
to Proteins, Gustav-Stresemann-Institute, Bonn, Germany, March 2004
1. Workshop Methods in Biomolecular Simulation, Schloss Ringberg, Germany, April 2003
2. Workshop Computer Simulation and Theory of Biomolecules, Kloster Hünfeld, Germany, April 2002, ca. 90 participants
Aquaplugs EU meeting, Göttingen, Oct. 19–20 (2001)
1. Workshop Computer Simulation and Theory of Biomolecules, Kloster Hünfeld, Germany, May 2001, ca. 40 participants
Meeting of the VW-Foundation, Conformational Control of Biomolecular Functions,
Kloster Banz, Staffelstein, Germany, June 2000, ca. 90 participants
Summer School ’Bioinformatics’, Swiss Study Foundation, Montezillon, Neuchâtel,
Switzerland, Aug. 1999, 12 participants, co-organized with Andreas Engel (Univ. Basel)
Joint Meeting of the Dutch and German Biophysical Societies and the Biochemistry and
Molecular Biology Society, Structural Heterogeneity and Dynamics of Biological Macromolecules, Hünfeld, May 1999, 98 participants
Bi-weekly Seminar for PhD Students and Postdocs at the Max-Planck Institute for Biophysical Chemistry, Göttingen, since 2000, ca. 50 participants
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Program Committee Member
Jahrestagung der Deutschen Biophysikalischen Gesellschaft, Münster, Oct. 2001
Workshop “Computersimulation von Biomolekülen”, Hünfeld, May 2001
Conformational Control of Biomolecular Functions, Staffelstein, June 2000
Jahrestagung der Deutschen Biophysikalischen Gesellschaft, Ulm, Oct. 1999
Structural Heterogeneity and Dynamics of Biological Macromolecules, Hünfeld, May 1999
Grants
EU (Pathfinder STREP project), 2005
NANOMOT: Synthetic Biomimetic Nanoengines: ...
2 250 000
Volkswagenstiftung, priority area, 2005
Generalized dynamics beyond molecular dynamics ...
189 000
IT-Programme of the Max Planck Society, 2004
310 000
EU (STREP-project) , 2004
Validation of the Plasmodium aquaglyceroporin as a drug target
160 000
Human Frontier Science Program, 2004
Exploring Structural Changes and Energy Landscapes of Nuclear
Pores and Complexes during Function
300 000
Investigating komplex folding and misfolding mechanisms ...
114 900
Nanomechanics and dynamics of initial steps in membrane fusion (cont.)
58 000
DFG (Sonderforschungsbereich 357), 2001
Kinetik und Verzweigungsverhältnisse unimolarer Reaktionen
74 000
EU (Quality of Life Programme), 2000
Antidiuretics using Vasopressin-V2-Receptor Agonists
254 000
EU (Biotech RDT action), 2000
AQUAPLUGS: Structure and function of aquaporins; inhibitor design
251 000
MPG, BAR1 , 2000 (with T. Jovin)
Setup of an interactive molecular virtual reality environment
106 000
DFG, Normalverfahren (cont. proposal), 1999
Simulation and interpretation of AFM antigen-binding experiments
92 000
Nanomechanics and dynamics of initial steps in membrane fusion
89 000
EU (Biotech RDT action), 1998
MIP-Family: Structure and function of aquaporin 1
1
176 000
Beratender Ausschuß für Rechenanlagen der Max-Planck-Gesellschaft / Advisory Board for computer
equipment
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Volkswagenstiftung, Junior Group Application, 1997
Conformational heterogeneity and dynamics of proteins
EMBO-Fellowship, 1997
Prediction of pathologic conformational motions in prions
DFG (Sonderforschungsbereich 533, with P. Tavan), 1996
Theory and computer simulation of protein conformational dynamics
DFG, priority area,1996
Simulation and interpretation of AFM antigen-binding experiments
PROCOPE/DAAD, 1993 & 1995
Studies of ion transport through gramicidin channels
(three research visits granted)
Several proposals for computer time
(MPI Martinsried, MPI Garching, KFA Jülich, Univ. Stuttgart)
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716 000
8 000
327 000
88 000
Collaborations
Simulation and interpretation of single molecule force probe experiments
Hermann Gaub, Matthias Rief (Univ. Munich, Germany)
Vincent Moy (Univ. Miami, USA)
Peter Hinterdorfer (Univ. Linz, Austria)
Hongbin Li (Mayo Clinics, Rochester, USA)
Suzanne Jarvis (Nanotechnol Research Institute, Tsukuba, Japan)
Dieter Oesterhelt (MPI for biochemistry, Martinsried, Germany)
Hualiang Jiang (Drug Discovery Cent., Chinese Acad. of Sciences, Shanghai, China)
Mathias Gautel (King’s College, London, United Kingdom)
Ziv Reich (Weizmann Institute, Rehovot, Israel)
Roland Netz (Univ. Munich, Germany)
Conformational plasticity and mechanical properties of SNARE proteins
Reinhard Jahn, Dirk Fasshauer (MPI for biophysical chemistry, Göttingen, Germany)
Martin Margittai (University of Southern California, USA)
Ernst-Ludwig Florin (Univ. Austin, Texas, USA)
Erwin Neher (MPI for biophysical chemistry, Göttingen, Germany)
Hybrid MD/QM simulations of monomolecular dissociation reactions
Michele Parrinello (ETH Zurich and CSCS, Manno)
Dominik Marx (Ruhr-Univ. Bochum, Germany)
Armin de Meijere, oligospirocyclopropane-systems (Univ. Göttingen, Germany)
Roger Rousseau (Condensed Matter Group, SISSA, Trieste, Italy)
Carme Rovira (Univ. de Barcelona, Spain)
Conformational flexibility of Myoglobin
Jeffrey Evanseck (Duquesne University, USA)
Brita Schulze (MBT Munich Biotechnology GmbH, Germany)
Mechanical energy transfer in F1-ATPase
Wolfgang Junge (Univ. Osnabrück, Germany)
Dielectric properties of aqueous solutions
Udo Kaatze (Univ. Göttingen, Germany)
Reversible peptide folding dynamics
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Xavier Daura (ETH Zurich, Switzerland)
Wilfred van Gunsteren (ETH Zurich, Switzerland)
Alan E. Mark (Univ. Groningen, The Netherlands)
Protein folding simulations
Vijay S. Pande (Stanford Univ., USA)
Processive enzymatic mechanism of hyaluronate lyase
Luciane Vieira de Mello, (Cenargen/Embrapa, Brasilia, Brazil)
Mark Jedrzejas (Children’s Hospital Oakland Research Institute, Oakland, USA)
Refinement, function, and regulation of aquaporins
Andreas Engel (Biocenter, Univ. Basel, Switzerland)
Henning Stahlberg (Univ. California, Davis, USA)
Peter Deen (Nijmegen Univ., The Netherlands)
J. Bernard Heymann (Caltech, Pasadena, USA)
Sabine Flitsch (Edinburgh Univ., United Kingdom)
Soren Nielsen (Aarhus Univ., Denmark)
Stefan Hohmann (Goteborg Univ., Sweden)
Kaoru Mitsuoka (Kyoto University, Japan)
Yoshinori Fujiyoshi (Kyoto Univ., Japan)
Volkhard Helms (Univ. Saarbrücken)
Voltage clamp permeation assays and Simulation of Gramicidin
Peter Pohl (Forschungsinstitut für Molekulare Pharmakologie, Berlin)
Peter Tieleman (Calgary Univ., Canada)
Serge Crouzy, Yves Chapron (Molecular Biophysics, CEA Grenoble, France)
NMR structure refinement and structure prediction with CONCOORD
Gerrit Vriend, Chris Spronk (CMBI, Nijmegen Univ., The Netherlands)
Conformational heterogeneity of neurotensin compared to solid state NMR
Marc Baldus (MPI for Biophysical Chemistry, Göttingen)
Simulation of Lipid Membranes and Vesicle Dynamics
Alan Mark, Siewert-Jan Marrink, Volker Knecht (Groningen Univ., The Netherlands)
Tim Salditt (Univ. Göttingen, Germany)
Georg Pabst (Austrian Academy of Sciences, Graz, Austria)
Eberhard Neumann (Bielefeld Univ., Germany)
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Thomas Heimburg (Niels Bohr Instutute, Copenhagen, Denmark)
Dynamics of peptides bound to the major human histocompatibility complex (MHC I)
Ulrike Alexiev (Freie Universität Berlin, Germany)
Andreas Ziegler, Barbara Uchanska-Ziegler (Charitee, Humboldt Univ. Berlin)
Simulation of Single Molecule Spectroscopy
Claus Seidel (Univ. Düsseldorf, Germany)
Filipp Oesterhelt (Univ. Düsseldorf, Germany)
Reinhard Lührmann (MPI for biophysical chemistry, Göttingen, Germany)
Jürgen Troe (MPI for biophysical chemistry, Göttingen, Germany)
Ulrike Alexiev (Freie Universität Berlin, Germany)
Ben Schuler (Univ. Zürich, Switzerland)
Interactive virtual force probe molecular dynamics
Tom Jovin, Reinhard Klement (MPI for biophysical chemistry, Göttingen, Germany)
Dynamics of small DNA-strands
Christian Griesinger (MPI for biophysical chemistry, Göttingen, Germany)
Parallel Molecular Dynamics Algorithms
Helmut Heller (Leibniz Comnputer Center, Munich, Germany)
Teaching Experience
Biophysics I (2004/2005)
Computational Biomolecular Dynamics (2004/2005)
Theoretical Molecular Biophysics II (2004)
Theoretical Molecular Biophysics I (2003/2004)
Theoretical Molecular Biophysics II (2003)
Theoretical Molecular Biophysics I (2002/2003)
Contribution to Hands-on practical ’Biophysics’ for students (2001,2002)
Seminar for PhD Students and Postdocs (2000–)
Summer School ’Bioinformatics’, Neuchâtel, Switzerland (1999)
Hands-on physics exercises for advanced students, (1997/98)
Theoretical Physics I: Mechanics, Tutorials (1996/97)
Self-organizing Neural Networks, Seminar (1996)
Theoretical Molecular Physics, Tutorials (1995/96)
Computational Physics, Tutorials (1995/96)
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Theoretical Biophysics: Stochastic Processes II, Tutorials (1995)
Theoretical Biophysics: Stochastic Processes I, Tutorials (1994/95)
Self-organizing Neural Networks, Seminar (1994)
Theoretical Molecular Physics, Tutorials (1993/94)
Supervised Theses
Martin Meling (Dipl., 2005–): Mechanical properties of spider silk polyamides
Christian Kappel (Dipl., 2005–): Mechanical unfolding of membrane proteins
Ulf Hensen (PhD, 2004–): Conformational motions of pyrovate kinase
Maik Götte (PhD, 2004–): Kinase inhibitor design
Martin Stumpe (PhD, 2003–): Urea-induced unfolding of proteins
Lars Schäfer (PhD, 2003–): Monomolecular dissociation reactions in condensed phase
Friedemann Reinhard (Dipl., 2003–2004): Entropy of solvation shells
Frauke Gräter (PhD, 2002–2005): Mechanically induced titin kinase activation
Oliver Lange (PhD, 2002–2005): Generalized Langevin Models of Protein Dynamics
Oliver Slawik (PhD, 2001–): Virtual Reality in Molecular Dynamics Simulations
Gunnar Schröder (PhD, 2000–2004): Simulation of protein FRET spectra
Jr-Hung Lin (Dipl., 2000–2001): Dielectric Properties of Aqueous Solutions
Volker Knecht (PhD, 1999–2003): Conformational Flexibility of the SNARE Complex
Rainer Böckmann (PhD, 1998–2002): From α helices to the ATP Synthase
Matthias Müller (PhD, 1998–2001): Catalytic mechanism of Acetylcholinesterase
Gunnar Schröder (Dipl., 1999/2000): Microscopic Models for Initial Membrane Fusion
Berthold Heymann (PhD, 1996–2000): Simulation of Antibody-Antigen Single Molecule
Force Microscopy Experiments
Chris Brandt (Dipl., 1996/1997): Effective Electrostatic Interactions in Proteins
Andreas Briese (Dipl., 1995/1996): Effective Models of Protein Dynamics
Berthold Heymann (Dipl., 1995/1996): Enforced Streptavidin-Biotin unbinding
Markus Eichinger (Dipl., 1995/1996): A Fast Parallel Multiple Time Step Multipole
Algorithm for Molec. Dyn. Simulations
Nico Ehrenhofer (Dipl., 1994/1995): Dimensionality of Conformational Protein Dynamics
Bernhard Egwolf (Dipl.,1996/1997): Efficient Electrostatics of solvated Proteins
Reports in the Media
Göttinger Tageblatt, 22.9.2005: ’Protein in Koralle ist ein ’Lichtschalter’
J. Am. Med. Assoc., 6.10.2004, p.1537: ’Navigating the Body’s Water Channels, Scientists Gain Insigts Into Disease’
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Deutschlandfunk, 16.7.2004 (Kurzinterview Aquaporin und ATPase)
Esslinger Zeitung, xxx
Discovery Channel Online, 19.3.2003: “Nanotopia” (Interview)
Münchner Merkur, 10.4.2002: “Kleister Biomotor der Welt”
Göttinger Tageblatt / Hannoversche Allgemeine Zeitung, 5.4.2002: “Wie funktioniert der
kleiste Motor der Welt?”
Der Tagesspiegel, 20.3.2002: “Wie die Elektromotoren in unseren Zellen arbeiten”
FAZ Business-Radio (Berlin), 12.3.2002 (Kurzinterview ATPase)
Neues Deutschland, 9.3.2002: “Wie kleinster Bio-Motor arbeitet”
ORF Science, 9.3.2002, 16.00h: “Neues über den kleinsten Bio-‘Motor’ der Welt”
Ludwigsburger Kreiszeitung, 8.3.2002: “Zwei Forscher entschlüsseln der Motor des
Lebens”
Nordwest-Zeitung, 8.3.2002: “Bio-Motor entschlüsselt”
dpa, 7.3.2002: “Göttinger klären Funktionsweise von kleinstem Bio-Motor auf”
Mainpost, 7.3.2002: “Komplizierte Zellstrukturen entschlüsselt”
NDR-Info, Jan. 2002 (Kurzinterview Aquaporine)
Göttinger Tageblatt, 4.1.2002: “Aquaporine: die perfekten Wasserfilter unserer Zellen”
Telepolis (Heise Verlag), 28.12.2001: “Wasserfilter der Zelle”
Chemical & Engeneering News, 17.12.2001: “Watching Water Line Dance”
Eurekalert, 13.12.2001: “Aquaporins — the perfect water filters of the cell”
Göttinger Tageblatt, 26.4.2000: “Biegung des Ärmchens”
Hessisch-Niedersächsische Allgemeine Zeitung, 12.2.2000: “Superhirn simuliert die Welt”
Neue Züricher Zeitung, 31.7.1996: “Bindungskraft von Ligand-Rezeptor-Komplexen”
Frankfurter Allgemeine Zeitung, 8.5.1996: “Tauziehen zwischen Molekülen”
Süddeutsche Zeitung, 22.2.1996 (report on ligand/receptor-unbinding simulations)
Frankfurter Allgemeine Zeitung, 12.10.1994: “Zellmembranen in der Simulation”
Presentations for Schools
Gymnasium Uslar (July 2005)
Theodor-Heuss-Gymnasium, Esslingen (June 2004)
Felix-Klein-Gymnasium, Göttingen (July 2003)
Christian-Rand-Schule, Bad Arolsen (July 2003)
Theodor-Heuss-Gymnasium, Göttingen (June 2002)
Albert-Einstein-Gymnasium, Hannover (June 2001)
Roswitha-Gymnasium, Bad Gandersheim (March 2001)
Integrierte Gesamtschule Göttingen (June 2000)
Gymnasium ’St. Josef’, Dingelstädt (June 1999)
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Felix-Klein-Gymnasium, Göttingen (June 1999)
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Letters of Reference
The following persons have agreed to send a letter of reference on request:
Prof. Herman Berendsen
Laboratory of Biophysical Chemistry
University of Groningen
9747 AG Groningen
Niederlande
Phone: ++31/5063-4323, -4378
email: berendsen@chem.rug.nl
Prof. Andreas Engel
Maurice E. Müller Institute
Biocentrum der Universität Basel
Klingelbergstr 70
CH-4056 Basel, Schweiz
Phone: ++41/61/2672262
email: aengel@ubaclu.unibas.ch
Prof. Hermann Gaub
Ludwig-Maximilians-Universität München
Sektion Physik, LS für Angewandte Physik
Amalienstr. 54
80799 München
Phone: ++49/89/2180-3173, -3172
email: Gaub@physik.uni-muenchen.de
Prof. Wilfred van Gunsteren
ETH Zürich
Physikal. Chemie
ETH Zentrum, CAB
8092 Zürich, Schweiz
Phone: ++41/1/632-5501,-5502
email: wfvgn@igc.phys.chem.ethz.ch
Prof. Michele Parrinello
Swiss Center for Scientific Computing
ETH Zürich
Via Cantonale, Galleria 2
CH-6928 Manno (TI), Schweiz
Phone: ++41/91/6108211
email: parrinello@cscs.ch
Prof. Klaus Schulten
Beckman Institute
405 North Mathews Av.
Urbana, IL 61801
U.S.A.
Phone: ++1/217/244-1604, -2212
email: kschulte@ks.uiuc.edu
Prof. Jeremy Smith
Phone: ++49/6221/54-8857
email: biocomputing@iwr.uni-heidelberg.de
Prof. Andrew McCammon
Phone: ++1/619/534-3575
email: jmccammo@mccammon.ucsd.edu
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Lehrstuhl für Biocomputing
Universität Heidelberg
69120 Im Neuenheimer Feld 368
Heidelberg, Germany
Department of Chemistry and Biochemistry
University of California at San Diego
La Jolla, CA 92093-0365
U.S.A.
Publications in Refereed International Journals
[1] Oliver F. Lange and Helmut Grubmüller. Collective langevin dynamics of conformational motions in proteins. J. Chem. Phys., 124:214903, 2006.
[2] F. J. M. Detmers, B. L. de Groot, E. M. Müller, A. Hinton, I. B. M. Konings,
M. Sze, S. L. Flitsch, Helmut Grubmüller, and P. M. T. Deen. Quaternary ammonium
compounds as water channel blockers. J. Biol. Chem., 281:14207–14214, 2006.
[3] J. B. Sørensen, K. Wiederhold, E. M. Müller, I. Milosevic, G. Nagy, B. L de Groot,
H. Grubmüller, and D. Fasshauer. Sequential N- to C-terminal SNARE complex
assembly drives priming and fusion of secretory vesicles. EMBO J., 25:955–966,
2006.
[4] Oliver F. Lange and Helmut Grubmüller. Generalized correlation for biomolecular
dynamics. Proteins, 62:1053–1061, 2006.
[5] Gunnar F. Schröder, Ulrike Alexiev, and Helmut Grubmüller. Simulation of fluorescence anisotropy experiments: Probing protein dynamics. Biophys. J., 89:3757–
3770, 2005.
[6] Martin Andresen, Markus C. Wahl, Andre C. Stiel, Frauke Gräter, Lars V. Schäfer,
Simon Trowitzsch, Gert Weber, Christian Eggeling, Helmut Grubmüller, Stefan W.
Hell, and Stefan Jakobs. Structure and mechanism of the reversible photoswitch of
a fluorescent protein. Proc. Natl. Acad. Sci. USA, 102:13070–13074, 2005.
[7] Henrike Heise, Sorin Luca, Bert L. de Groot, Helmut Grubmüller, and Marc Baldus.
Probing conformational disorder in neurotensin by two-dimensional solid-state NMR
and comparison to molecular dynamics simulations. Biophys. J., 89:2113–2120,
2005.
[8] Anna K. Wozniak, Stephanie Nottrott, Eva Kühn-Hölsken, Gunnar F. Schröder,
Helmut Grubmüller, Reinhard Lührmann, Claus A. M. Seidel, and Filipp Oesterhelt.
Detecting protein-induced folding of the U4 snRNA kink-turn by single-molecule
multiparameter FRET measurements. RNA, 11:1545–1554, 2005.
[9] Oliver F. Lange, Helmut Grubmüller, and Bert L. de Groot. Molecular dynamics simulations of protein G challenge NMR-derived correlated backbone motions. Angew.
Chem. Int. Ed., 44:3394–3399, 2005.
[10] Frauke Gräter, Jianhua Shen, Hualiang Jiang, Mathias Gautel, and Helmut
Grubmüller. Mechanically induced titin kinase activation studied by force probe
molecular dynamics simulations. Biophys. J., 88:790–804, 2005.
[11] A. de Meijere, H. Schill, S. I. Kozhushkov, R. Walsh, E. M. Müller, and
H. Grubmüller. Cyclopropylidenes, bicyclopropylidenes, and vinylcarbenes — some
modes of formation and preparative applications. Russ. Chem. Bull. (Intl. Ed.),
53:947–959, 2004.
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[12] S. Jeney, E. H. K. Stelzer, H. Grubmüller, and E.-L. Florin. Mechanical properties of
single motor molecules studied by three-dimensional thermal force probing in optical
tweezers. Chem. Phys. Chem., 5:1150–1158, 2004.
[13] Thomas Pöhlmann, Rainer A. Böckmann, Helmut Grubmüller, Barbara UchanskaZiegler, Andreas Ziegler, and Ulrike Alexiev. Differential peptide dynamics is linked
to major histocompatibility complex polymorphism. J. Biol. Chem., 279:28197–
28201, 2004.
[14] Gunnar F. Schröder and Helmut Grubmüller. FRETsg: Biomolecular structure
model building from multiple FRET experiments. Computer Phys. Comm.,
158:150–157, 2004.
[15] Rainer Böckmann and Helmut Grubmüller. Multistep binding of divalent cations
to phospholipid bilayers: A molecular dynamics study. Angew. Chem. Int. Ed.,
43:1021–1024, 2004.
[16] M. Margittai, J. Widengren, E. Schweinberger, G. F. Schröder, D. Fasshauer,
S. Felekyan, E. Haustein, M. König, H. Grubmüller, R. Jahn, and C. A. M. Seidel.
Single-molecule fluorescence resonance energy transfer reveals a dynamic equilibrium
between closed and open conformations of syntaxin 1. Proc. Natl. Acad. Sci.
USA, 4:561–602, 2003.
[17] Gunnar F. Schröder and Helmut Grubmüller. Maximum likelihood trajectories
from single molecule fluorescence resonance energy transfer experiments. J. Chem.
Phys., 119:9920–9924, 2003.
[18] Bert L. de Groot, Tomaso Frigato, Volkhard Helms, and Helmut Grubmüller. The
mechanism of proton exclusion in the aquaporin-1 water channel. J. Molec. Biol.,
333:279–293, 2003.
[19] Rainer A. Böckmann and Helmut Grubmüller. Conformational dynamics of the F1 ATPase β-subunit: A molecular dynamics study. Biophys. J., 85:1482–1491, 2003.
[20] Rainer A. Böckmann, Agnieszka Hac, Thomas Heimburg, and Helmut Grubmüller.
Effect of sodium chloride on a lipid bilayer. Biophys. J., 85:1647–1655, 2003.
[21] Volker Knecht and Helmut Grubmüller. Mechanical coupling via the membrane
fusion SNARE protein syntaxin-1A: A molecular dynamics study. Biophys. J.,
84:1527–1547, 2003.
[22] Bert L. de Groot, Andreas Engel, and Helmut Grubmüller. The structure of the
Aquaporin-1 water channel: a comparison between cryo-electron microscopy and xray crystallography. J. Molec. Biol., 325:485–493, 2003.
[23] P. J. L. Werten, H. W. Rémigy, B. L. de Groot, D. Fotiadis, A. Philippsen,
H. Stahlberg, H. Grubmüller, and A. Engel. Progress in the analysis of membrane
protein structure and function. FEBS Lett., 529:65–72, 2002.
17
[24] Bert L. de Groot, D. Peter Tieleman, Peter Pohl, and Helmut Grubmüller. Water
permeation through gramicidin A: desformylation and the double helix; a molecular
dynamics study. Biophys. J., 82:2934–2942, 2002.
[25] Rainer Böckmann and Helmut Grubmüller. Nanoseconds molecular dynamics simulation of primary mechanical energy transfer steps in F1 -ATP synthase. Nature
Struct. Biol., 9:198–202, 2002.
[26] E. Matthias Müller, Armin de Meijere, and Helmut Grubmüller. Predicting unimolecular chemical reactions: Chemical flooding. J. Chem. Phys., 116:897–905,
2002.
[27] Bert L. de Groot and Helmut Grubmüller. Water permeation across biological membranes: Mechanism and dynamics of aquaporin-1 and GlpF. Science, 294:2353–2357,
2001.
[28] B. L. de Groot, A. Engel, and H. Grubmüller. A refined structure of human Aquaporin 1. FEBS Lett., 504:206–211, 2001.
[29] Berthold Heymann and Helmut Grubmüller. Molecular dynamics force probe simulations of antibody/antigen unbinding: Entropic control and non-additivity of unbinding forces. Biophys. J., 81:1295–1313, 2001.
[30] Bert L. de Groot, Xavier Daura, Alan E. Mark, and Helmut Grubmüller. Essential dynamics of reversible peptide folding: Memory-free conformational dynamics
governed by internal hydrogen bonds. J. Molec. Biol., 309:299–313, 2001.
[31] Rainer Ossig, Hans Dieter Schmitt, Bert de Groot, Dietmar Riedel, Sirkka Keränen,
Hans Ronne, Helmut Grubmüller, and Reinhard Jahn. Exocytosis requires asymmetry in the central layer of the SNARE complex. EMBO J., 19:6000–6010, 2000.
[32] Brita G. Schulze, Helmut Grubmüller, and Jeffrey D. Evanseck. Functional significance of hierarchical tiers in carbonmonoxy myoglobin: Conformational substates
and transitions studied by conformational flooding simulations. J. Am. Chem.
Soc., 122:8700–8711, 2000.
[33] Bert L. de Groot, J. Bernard Heymann, Andreas Engel, Kaoru Mitsuoka, Yoshinori
Fujiyoshi, and Helmut Grubmüller. The fold of human Aquaporin 1. J. Molec.
Biol., 300:987–994, 2000.
[34] Berthold Heymann and Helmut Grubmüller. Dynamic force spectroscopy of molecular adhesion bonds. Phys. Rev. Lett., 84:6126–6129, 2000.
[35] Berthold Heymann and Helmut Grubmüller. Elastic properties of poly(ethyleneglycol) studied by molecular dynamics stretching simulations. Chem. Phys. Lett.,
307:425–432, 1999.
[36] Berthold Heymann and Helmut Grubmüller. ’Chair-boat’ transitions and side groups
affect the stiffness of polysaccharides. Chem. Phys. Lett., 305:202–208, 1999.
18
[37] Berthold Heymann and Helmut Grubmüller. AN02/DNP-hapten unbinding forces
studied by molecular dynamics atomic force microscopy simulations. Chem. Phys.
Lett., 303:1–9, 1999.
[38] Helmut Grubmüller and Paul Tavan. Multiple time step algorithms for molecular
dynamics simulations of proteins: How good are they? J. Comp. Chem., 19:1534–
1552, 1998.
[39] Markus Eichinger, Helmut Grubmüller, Helmut Heller, and Paul Tavan. FAMUSAMM: An algorithm for rapid evaluation of electrostatic interactions in molecular dynamics simulations. J. Comp. Chem., 18:1729–1749, 1997.
[40] Helmut Grubmüller, Berthold Heymann, and Paul Tavan. Ligand binding: Molecular
mechanics calculation of the streptavidin-biotin rupture force. Science, 271:997–999,
1996.
[41] Helmut Grubmüller. Predicting slow structural transitions in macromolecular systems: Conformational Flooding. Phys. Rev. E, 52:2893, 1995.
[42] Helmut Grubmüller and Paul Tavan. Molecular dynamics of conformational substates
for a simplified protein model. J. Chem. Phys., 101:5047–5057, 1994.
[43] Helmut Grubmüller, Helmut Heller, Andreas Windemuth, and Klaus Schulten. Generalized Verlet algorithm for efficient molecular dynamics simulations with long-range
interactions. Molec. Sim., 6:121–142, 1991.
[44] Paul Tavan, Helmut Grubmüller, and Hans Kühnel. Self-organization of associative
memory and pattern classification: Recurrent signal processing on topological feature
maps. Biolog. Cybern., 64(2):95–105, 1990.
[45] Helmut Heller, Helmut Grubmüller, and Klaus Schulten. Molecular dynamics simulation on a parallel computer. Molec. Sim., 5:133–165, 1990.
Reviews, Book Chapters, and other Publications
[46] Bert L. de Groot, Rainer A. Böckmann, and Helmut Grubmüller. ProteindynamikSimulationen. Molekulare Nanomaschinen unter der Lupe. Physik in unserer Zeit,
37:73–79, 2006.
[47] Helmut Grubmüller, Stefan Seeger, and Harald Tschesche. Aufbau, Funktion und
Diagnostik biogener Moleküle. In: Bergmann/Schaefer, Lehrbuch der Experimentalphysik, Band 5: Gase, Nanosysteme, Flüssigkeiten, pp. 977–1067, Karl Kleinermanns
(Hrsg.), de Gruyter, Berlin, 2006.
[48] Martin Andresen, Markus C. Wahl, André C. Stiel, Frauke Gräter, Lars V. Schäfer,
Simon Trowitzsch, Gert Weber, Christian Eggeling, Helmut Grubmüller, Stefan W.
Hell, and Stefan Jakobs. Insight into the structure and mechanism of the reversible
photoswitch of a fluorescent protein. MPIbpc News 12, Max-Planck-Institut für
biophysikalische Chemie, Göttingen, 2005.
19
[49] Bert L. de Groot and Helmut Grubmüller. The dynamics and energetics of water
permeation and proton exclusion in aquaporins. Curr. Opin. Struct. Biol., 15:176–
183, 2005.
[50] B. L. de Groot and H. Grubmüller. Aquaporine: Die perfekten Wasserfilter der Zelle.
BIOspektrum, 4:384–386, 2004.
[51] Helmut Grubmüller. Force probe molecular dynamics simulations. In Ulrich Nienhaus, editor, Protein–Ligand Interactions, pages 493–515, Totowa, NJ, USA,
2005. The Humana Press Inc.
[52] Helmut Grubmüller. Proteins as molecular machines: Force probe simulations. In
Norbert Attig, Kurt Binder, Helmut Grubmüller, and Kurt Kremer, editors, Computational Soft Matter: From Synthetic Polymers to Proteins, pages 401–
421, Jülich, 2004. Forschungszentrum Jülich.
[53] Helmut Grubmüller. What happens if the room at the bottom runs out? A close
look at small water pores. Proc. Natl. Acad. Sci. USA, 100:7421–7422, 2003.
[54] Yoshinori Fujiyoshi, Kaoru Mitsuoka, Bert L. de Groot, Ansgar Philippsen, Helmut
Grubmüller, Peter Agre, and Andreas Engel. Structure and function of water channels. Curr. Opin. Struct. Biol., 12:509–515, 2002.
[55] Reinhard Jahn and Helmut Grubmüller. Membrane fusion. Curr. Opin. Cell Biol.,
14:488–495, 2002.
[56] Bert L. de Groot and Helmut Grubmüller. Aquaporine — Wasserfilter der Zelle.
BIOforum, 6:387–389, 2002.
[57] Helmut Grubmüller. Mechanik molekularer “Maschinen” am Beispiel des Aquaporins
und der F1 -ATPase. Jahrbuch 2002 der Max-Planck-Gesellschaft, S. 121–125 (2002).
[58] Gunnar Schröder and Helmut Grubmüller. FretTrace: Create maximum likelihood
trajectories from single molecule FRET data, 2002. (electronic publication, http://www.mpibpc.gwdg.de/abteilungen/071/frettrace/index.html.
[59] Rainer A. Böckmann and Helmut Grubmüller. Wie funktioniert der kleinste Motor der Welt? MPIbpc News 7, Max-Planck-Institut für biophysikalische Chemie,
Göttingen, 2002.
[60] Gunnar Schröder and Helmut Grubmüller. FRETsg: A FRET structure generator,
2002. (electronic publication, http://www.mpibpc.gwdg.de/abteilungen/071/fretsg1.0/fretsg.html.
[61] Matthias Rief and Helmut Grubmüller. Force spectroscopy of single biomolecules.
Chem. Phys. Chem., 3:255–261, 2002.
[62] Bert L. de Groot and Helmut Grubmüller. Aquaporine — Die perfekten Wasserfilter der Zelle. MPIbpc News 3, Max-Planck-Institut für biophysikalische Chemie,
Göttingen, 2002.
20
[63] Rainer Böckmann and Helmut Grubmüller. Der kleinste Motor der Welt. Wechselwirkung, 3(115):42–44, 2002.
[64] Bert de Groot and Helmut Grubmüller. Proteine als Filter reinsten Wassers. Max
Planck Forschung, 1:8–9, 2002.
[65] Matthias Rief and Helmut Grubmüller.
Kraftspektroskopie von einzelnen
Biomolekülen. Physikalische Blätter, pages 55–61, Feb. 2001.
[66] Markus Eichinger, Helmut Heller, and Helmut Grubmüller. EGO – An efficient
molecular dynamics program and its application to protein dynamics simulations.
In Rüdiger Esser, Peter Grassberger, Johannes Grotendorst, and Marius Lewerenz,
editors, Workshop on Molecular Dynamics on Parallel Computers, John
von Neumann Institute for Computing (NIC) Research Centre Jülich,
Germany, 8–10 February 1999, pages 154–174, Singapore 912805, 2000. World
Scientific.
[67] K. Moffat, J.-P. Changeux, D. M. Crothers, H. Grubmüller, G. U. Nienhaus, M. U.
Palma, F. G. Parak, K. Schulten, and A. Warshel. How does complexity lead to
apparently simple function? In H. Frauenfelder, J. Deisenhofer, and P. Wolynes,
editors, Simplicity and Complexity in Proteins and Nucleic Acids, Dahlem
Workshop Reports, pages 255–280, Berlin, 1999. Dahlem University Press.
[68] Helmut Grubmüller and Berthold Heymann. Proteindynamik von Ligand/RezeptorBindungen. MPIbpc News 1, Max-Planck-Institut für biophysikalische Chemie,
Göttingen, 1999.
[69] Markus Eichinger, Berthold Heymann, Helmut Heller, Helmut Grubmüller, and Paul
Tavan. Conformational dynamics simulations of proteins. In P. Deuflhard, J. Hermans, B. Leimkuhler, A. E. Mark, S. Reich, and R. D. Skeel, editors, Lecture Notes
in Computational Science and Engineering (Vol 4). Computational Molecular Dynamics: Challenges, Methods, Ideas, pages 78–97. Springer, 1998.
[70] Berthold Heymann and Helmut Grubmüller. Einzelmolekül-KraftmikroskopieSimulationen an Antikörper/Antigen-Komplexen. User report, John von NeumannInstitut für Computing, Forschungszentrum Jülich, 52425 Jülich, 1998.
[71] Helmut Grubmüller and Berthold Heymann. Computing binding forces with molecular mechanics. In Christian Colliex, Andreas Engel, and Jean Fourmentin-Guilbert,
editors, Proceedings of the Workshop ‘STM – AFM – SNOM: New Nanotools for Molecular Biology’, Fondation Fourmentin-Guilbert, 93160 Noisy Le
Grand (France), 1997. Issue report.
[72] Helmut Grubmüller and Berthold Heymann. Microscopic interpretation of AFM
single molecule rupture experiments by molecular dynamics simulations. In Christian
Colliex, Andreas Engel, and Jean Fourmentin-Guilbert, editors, Proceedings of the
Workshop ‘STM – AFM – SNOM: New Nanotools for Molecular Biology’,
April 16th–18th, 1997, pages III 45–50, Fondation Fourmentin-Guilbert, 93160
Noisy Le Grand (France), 1997.
21
[73] Matthias Rief, Filipp Oesterhelt, Helmut Grubmüller, and Hermann Gaub.
Kraftmessungen an einzelnen Molekülen. Einsichten — Forschung an der
Ludwig–Maximilians–Universität München, 1:21–23, 1997.
[74] Helmut Grubmüller, Berthold Heymann, and Paul Tavan. Simulation eines molekularen Erkennungsvorgangs. Spektrum der Wissenschaft, S. 14–16, März 1997.
[75] Helmut Grubmüller. Solvate: A program to create atomic solvent models, 1996. (electronic publication, http://www.mpibpc.gwdg.de/abteilungen/071/solvate.html).
[76] Markus Eichinger, Helmut Grubmüller, Helmut Heller, and Paul Tavan. Fast molecular dynamics simulation on a Parsytec PowerXplorer system. User report, HeinrichHeine-Universität, Universitätsrechenzentrum / Parsytec Computer GmbH, Universitätsstr., 40225 Düsseldorf, Germany, June 1995.
[77] Markus Eichinger, Helmut Grubmüller, and Helmut Heller. User Manual for
EGO VIII, Release 2.0. Theoretische Biophysik, Institut für Medizinische Optik,
Universität München, Theresienstr. 37, 80333 München, Germany (1995); electronic
access: http://www.imo.physik.uni-muenchen.de/ego.html.
[78] H. Grubmüller, N. Ehrenhofer, and P. Tavan. Conformational dynamics of proteins:
Beyond the nanosecond time scale. In M. Peyard, editor, Proceedings of the
Workshop ‘Nonlinear Excitations in Biomolecules’, May 30–June 4, 1994,
Les Houches (France), pages 231–240. Centre de Physique des Houches (France),
Springer-Verlag, 1995.
[79] Helmut Grubmüller. Proteine: Einblicke in ihre Funktionsweise. ‘Spektrum
Videothek’, Sept. 1994. Spektrum akademischer Verlag (scientific american), Heidelberg (Germany).
[80] Helmut Grubmüller. On the suitability of efficient many-body algorithms for molecular dynamics simulations of biological macromolecules. In K. I. M. McKinnon and
F. Plab, editors, Proceedings of the Second Parallel Numerical Analysis
Workshop, June 25–26, 1992, Edinburgh, UK, pages 226–238. Edinburgh Parallel Computing Centre, University of Edinburgh, 1992.
[81] Helmut Grubmüller, Klaus Döhring, Paul Tavan, Marco Nonella, and Dieter Oesterhelt. BR AT WORK: A computeranimation for the 13-14-cis-model of the photochemical cycle of bacteriorhodopsin. J. Mol. Graphics, 11(4):258, 1993.
[82] P. Tavan and H. Grubmüller. Selbstorganisation von Assoziativspeichern und
Musterklassifikatoren: Rekurrente Signalverarbeitung auf topologischen Merkmalskarten. In Kleinheubacher Berichte, Bd. 34, pages 573–582, Forschungsinstitut
beim FTZ, Darmstadt, 1991. DBP Telekom.
[83] Klaus Boehncke, Helmut Heller, Helmut Grubmüller, and Klaus Schulten. Molecular dynamics simulations on a systolic ring of transputers. In Alan S. Wagner,
editor, Transputer Research and Applications 3, pages 83–94. North American
Transputer Users Group, IOS Press, Van Diemenstraat 94, 1013 CN Amsterdam,
22
The Netherlands, 1990. Proceedings of the Third Conference of the North American
Transputer Users Group, April 26–27, 1990 — Sunnyvale, CA.
[84] Helmut Grubmüller, Helmut Heller, and Klaus Schulten. Eine CRAY für ’jedermann’.
mc, pages 48–65, November 1988.
Patents
[85] P. M. T. Deen, F. J. M. Detmers, S. Hohmann, S. Nielsen, J. Frøkiær, A. Engel,
P. J. L. Werten, H. Grubmüller, B. L. de Groot, E. M. Müller, S. L. Flitsch, and
F. K. Brown (inventors). Use of quaternary ammonium compounds as specific blockers of transport through aquaporin, compositions comprising the compounds and
method of selecting the compounds. (Patent Nr. PCT/EP04/003629, deposited 313-2004).
Theses
[86] Helmut Grubmüller. Theorie und Simulation induzierter Konformationsdynamik von
Proteinen. Habilitationsschrift, Georg-August-Universität Göttingen, Germany, Juli
2001.
[87] Helmut Grubmüller. Molekulardynamik von Proteinen auf langen Zeitskalen. PhD
thesis, Technische Universität München, Germany, 1994.
[88] Helmut Grubmüller. Dynamiksimulation sehr großer Makromoleküle auf einem Parallelrechner. Diploma thesis, Technische Universität München, 1989.
23
Invited Talks at Conferences and Workshops
1. ICN+T 2006, Basel, Switzerland, July 31–Aug. 3 (2006): Molecular dynamics simulations of biological nanomachines: May the force be with you
2. CENS-Seminar, Univ. Munich, Prof. Vivie-Riedle, June 2nd (2006): Proteins as
Complex Nanomachines: Molecular dynamics simulations reveal Nature’s Tricks
3. WE-Heraeus-Seminar: Biomolecular Simulation: From Physical Principles to Biological Function, Bad Honnef, May 22–24 (2006): Proteins as complex machines:
nature’s nanotechnology benchmarks
4. Lecturer at EMBO Course on Proteins: structure, dynamics, energetics, MPG-CAS
Partner Institute for Computational Biology, Shnaghai (Cina) May 10–17 (2006):
Force probe molecular dynamics simulations: Principle and applications
5. Sitzung der Nordrhein-Westfählischen Akademie der Wissenschaften, Düsseldorf,
Apr. 7–8 (2006): Protein als biologische Nanomaschinen: Computersimulationen
helfen, sie zu begreifen
6. 41. Winter Seminar on Molecular Biology and Biophysical Chemistry of Cell Functions, Klosters, Jan. 14–17 (2006): Proteins: No water — no function
7. Academie Royale Symposium: Single molecules, what can we learn?, Brussels,
Dec. 16 (2005): Mechanically induced titin kinase activation studied by force probe
molecular dynamics simulations
8. M2CELL Fourmentin-Guilbert-Workshop, Fontevraud, Dec. 3–6 (2005): Elaborate
pores and complex machines: nature’s nanotechnology benchmarks
9. Section Symposium of the BMS of the Max-Planck-Society, Berlin, Nov. 22–25
(2005): Elaborate pores and complex machines: nature’s nanotechnology benchmarks
10. 87th International Bunsen Meeting ’Mechanically induced chemistry — Theory and
experiment’, Tutzing, Oct. 3–6 (2005): Mechanism of the reversibly photoswitching
fluorescent protein asFP595
11. 90th International Bunsen Meeting ’Time-resolved transformations in complex
molecular environments: Pushing the frontiers in experiment and theory’,
Göttingen, Sept. 26–28 (2005): Elaborate pores and complex machines: nature’s
nanotechnology benchmarks
12. Congress ’Physics of Life’ (Satellite Congress to the International Biophysics
Congress), Bordeaux, France, Sept. 2–3 (2005): Elaborate pores and complex machines: nature’s nanotechnology benchmarks
13. International Biophysics Congress 2005, Montpellier, France, Aug. 27 – Sept. 1
(2005): Mechanically induced titin kinase activation studied by force probe molecular
dynamics simulations
24
14. International workshop ’Physics of Life’, Krogerup, Denmark, Aug. 21–27 (2005):
Elaborate pores and complex machines: nature’s nanotechnology benchmarks
15. Summer School ’Biosensing with channels’, IUB Bremen, Germany, July 30 – Aug. 4
16. Nobel Symposium 131: Controlled Nanoscale Motion in Biological and Artificial
Systems, Bäckaskog Slott, Sweden, June 13–17 (2005): Mechanically induced titin
kinase activation studied by force probe molecular dynamics simulations (invited
poster contribution)
17. International Workshop on Classical and Quantum Dynamical Simulations in Chemical and Biological Physics, Dresden, June 6–11 (2005): Elaborate pores and complex
machines: nature’s nanotechnology benchmarks
18. Joint meeting of Swiss and German Biophysicist, Hünfeld, May 5–7 (2005): Mechanically induced titin kinase activation studied by force probe molecular dynamics
simulations
19. Faltertage 2005, Prof. Jähnicke Wittenberg, Apr. 8–9 (2005): Mechanically induced
titin kinase activation studied by force probe molecular dynamics simulations
20. 1st Joint German/British Bioenergetics Conference ’Mechanisms of Bioenergetic
Membrane Proteins: Structures and Beyond’, Wiesbaden, Mar. 20–23 (2005): Elaborate pores and complex machines: nature’s nanotechnology benchmarks
21. The Fritz Haber Symposium on Biophysical Dynamics, Jerusalem, Mar. 13–15
22. Workshop ’Single Molecule Techniques in Biophysics and Drug Discovery’, Linz,
Feb. 4–7 (2005): Mechanically induced titin kinase activation studied by force probe
molecular dynamics simulations
23. Workshop ’Frontiers in Unimolecular Reaction Dynamics and Kinetics’, Göttingen,
Dec. 13–15 (2004): Thermal Rearrangement/Fragmentation of [3]Rotane and Related Compounds
24. Workshop ’Formation and Stability of Beta Sheets’, Berlin, Oct. 14–16 (2004): Mechanically induced titin kinase activation studied by force probe molecular dynamics
simulations
25. International Conference on High Resolution Site Selective Spectroscopy, Bayreuth,
Germany, July 15–18 (2004): Towards an Atomistic Simulation of Single Molecule
Spectroscopy
26. Third German-American Symposium ’Frontiers of Chemistry – Horizonte der
Chemie’, Kloster Seeon, Germany, July 15–18 (2004): Elaborate pores and complex machines: nature’s nanotechnology benchmarks
25
27. 3rd Symposium on Micro- and Nanostructures of Biological Systems, Martin Luther
University Halle-Wittenberg, Halle, Germany, June 7–8 (2004): Protein Dynamics
Simulations: Grasping Molecular Nanomachines
28. ESF-Workshop ’Statistical Physics of Molecular and Cell Biological Systems and
Networks’, Heidelberg, April 1–2 (2004): Elaborate pores and complex machines:
nature’s nanotechnology benchmarks
29. John von Neumann Winter School ’Computational Soft Matter: From Synthetic
Polymers to Proteins’, Gustav-Stresemann-Institute, Bonn, Germany, March 4–5
(2004): Proteins as Molecular Machines: Force Probe Simulations
30. DPG spring meeting, München, Mar. 22-26 (2004): Molecular dynamics simulation
of single molecule force probe experiments
31. Annual meeting of the Americal Physical Society, Montreal, Mar. 22-26 (2004):
Elucidating the mechanism of protein water channels by molecular dynamics simulations
32. Optical Spectroscopy of Biomolecular Dynamics, Kloster Banz, Staffelstein, Mar.
21-22 (2004): Protein Dynamics Simulations: Grasping Molecular Nanomachines
33. Basel Computational Biology Conference, Basel, Mar. 18–20 (2004): Elaborate pores
and complex machines: nature’s nanotechnology benchmarks
34. DPG spring meeting, Regensburg, Mar. 10–11 (2004): Aquaporin Proteins: Perfect
Filters
35. Gordon Conference ’Ligand Recognition’, Venture, USA, Feb. 29 – Mar. 4 (2004):
Molecular mechanisms of aquaporins and F1 ATP synthase studied by protein dynamics simulations
36. DFG-Symposium to initiate priority area ’Biomolecular Simulation’, Bonn, Jan. 28
(2004): Biomolecular Simulations: Status and Perspectives
37. DFG-Symposium to initiate priority area ’Spectroscopic subnanometer distance
measurements’, Königstein (Taunus), Jan. 16–17 (2004): Simulating single molecule
experiments
38. Conference ’Understanding Structure-Function Relationships in Membrane Integral
Receptors’, Berlin, Dec. 4–5 (2003) Function from Structure: Aquaporins and F 1 ATP Synthase
39. CECAM Meeting ’Self-Organization in (Bio)Molecular Systems’, Oct. 20–22 (2003),
Lyon (France): Ion-Bilayer Interactions
40. GDCh annual meeting, Munich, Oct. 6–10 (2003): Simulationen molekularer
Nanomaschinen
41. CECAM Meeting ’Finding reaction paths in complex systems’, Sept. 28–30 (2003),
Paris (France): Predicting conformational and chemical transitions: Flooding
26
42. Telluride Research Academy Protein Dynamics Workshop, Telluride (Colorado),
July 14–18 (2003): Protein Dynamics Simulations: Grasping Molecular Nanomachines
43. 12th European Carbohydrate Symposium, Grenoble (France), July 6–11 (2003): Mechanical Properties and Conformational Dynamics of Polysaccharides
44. Joint Meeting of Belgian and German Biophysicists: ’Folding, Dynamics and Interaction of Biomolecules’, Hünfeld, May 29–June 1 (2003): Protein Dynamics Simulations: Grasping Molecular Nanomachines
45. 17. Molecular Modelling Workshop, Erlangen, May 28 (2003): Function from Structure: Aquaporins and F1 -ATP Synthase
46. International Workshop on biology and physics at interfaces, Jülich, May 21–23
(2003): Protein Dynamics Simulations: Grasping Molecular Nanomachines
47. International Symposium of the VW-Foundation, Conformational Control of
Biomolecular Function, Schloß Velen, West-Münsterland, Germany, May 7–9 (2003):
Mechanical Coupling via the Membrane Fusion SNARE Protein Syntaxin 1A
48. Idea-Finding Symposium for the Frankfurt Institute for Advanced Studies, Frankfurt, April 15–17 (2003): Protein Dynamics: A challenge for Theoreticians
49. 225th Americal Chemical Society National Meeting, New Orleans, March 23–27
(2003): Nanoseconds Molecular Dyanmics Simulation of Primary Mechanical Energy Transfer Steps in F1 -ATP Synthase
50. Eigth International Symposium on Simulation Science, Hayama, Tokyo (Japan),
March 5–7 (2003): Protein Dynamics Simulations: Grasping Molecular Nanomachines
51. WE-Heraeus-Seminar: Biological Physics of Proteins — Structure, Flexibility and
Function, Bad Honnef, Feb. 9–12 (2003): Protein Dynamics Simulations: Grasping
Molecular Nanomachines
52. Challenges in Biophysics, Faculty of Physics and Astronomy, Heidelberg University, Feb. 6–7 (2003): Protein Dynamics Simulations: Grasping Molecular NanoMachines
53. V. Annual Linz Winter Workshop on Single Molecule Techniques, Linz/Austria,
Jan. 31–Feb. 3 (2003): Protein Dynamics Simulations: Grasping Molecular NanoMachines
54. 16. GDCh/CIC Workshop ’Software-Entwicklung in der Chemie’, Kleinmachnow/Berlin, Nov. 10–12 (2002): Protein Dynamics Simulations: Grasping Molecular
Nano-Machines
55. WE-Heraeus-Seminar 282 ’Single Molecule Dynamics’, Bad Honnef, June 18–21
(2002): Protein Dynamics Simulations: Grasping Molecular Nano-Machines
27
56. Biophysik Workshop der Universität Heidelberg, Kai Schwenzer, Oberflockenbach,
Mar. 4–8 (2002): Frontiers in Biophysics (four lectures)
57. Modern Trends in Computational Physics, Basel, Feb. 25–26 (2002): Molecular
Dynamics Force Probe Simulations of Protein Function
58. ESS International Conference on Flexibility and Function of Proteins, Heidelberg,
Jan. 25–27 (2002): Bridging the gap between theory and experiment
59. Europhysics Conference on Computational Physics, Aachen, Germany, Sept. 5–8
60. International Symposium of the VW-Foundation, Insolated Molecules of Biological
Interest, Schloß Mickeln, Düsseldorf, Germany, June 27–July 1 (2001): Molecular
Dynamics Force Probe Simulations: Grasping Molecular Nano-Machines
61. Bunsentagung 2001, Stuttgart (Germany) May 24–26 (2001): Force Probe Simulations and Conformational Motions of Proteins (plenary lecture)
62. DFG-Symposium ’Molecular Mechanisms of Prion-Replication and -Pathogenesis’,
Bonn (Germany), April 27 (2001): Conformational Flexibility of Prion Protein Fragment 121–231
63. DPG-Schule für Physik: Computational Physics, Bad Honnef (Germany) April 2–6
64. International Conference on the Structure, Dynamics and Function of Proteins in
Biological Membranes, Monte Verita, March 13–17 (2001): Molecular Dynamics
Force Probe Simulations
65. Kolloquium für Bioinformatik, Forschungszentrum Jülich (Germany), Dec. 15–16
(2000): Proteindynamiksimulationen: Molekulare ’Nano-Maschinen’ unter der Lupe
66. Symposium ’Science with membranes — Science with limits’, Ringberg (Germany),
Nov. 10–11 (2000): Molecular Force Probe Simulations
67. Graduate Retreat of the Max-Planck Institute for Biochemistry, Ringberg (Germany), Oct. 25–27 (2000): Konformationelle Plastizität von Proteinen: Molekulare
’Nano-Maschinen’ unter der Lupe
68. Lecturer at EMBO Course on Biomolecular Simulation, EMBL, Heidelberg (Germany) July 5–13 (2000): (1) Force probe molecular dynamics simulations; (2) Molecular dynamics and essential dynamics
69. International Workshop on Numerical Solutions of Polymer and Cell Dynamics,
Bad Honnef (Germany), June 13–16 (2000): Force Probe Simulations and Conformational Motions of Proteins
70. Third German-American Frontiers of Engineering Symposium, Bremen (Germany),
Apr. 12–15 (2000): Protein Dynamics Simulations: Grasping Molecular NanoMachines (plenary lecture)
28
71. Computational Science Workshop 2000, Tsukuba (Japan), Mar. 13–15 (2000): Protein Dynamics Simulations: Grasping Molecular Nano-Machines (plenary lecture)
72. Festveranstaltung zur Einweihung des neuen Parallelrechners IBM RS/6000 SP,
GWDG Göttingen, Feb. 10 (2000): Proteindynamiksimulation: Eine Herausforderung für schnelle Rechner (plenary lecture)
73. CECAM Workshop on Modelling Concerted Motions in Biomolecules, Lyon, France,
Oct. 11–14 (1999): Conformational Flooding Studies of the Prion Protein
74. Jahrestagung der Deutschen Biophysikalischen Gesellschaft, University of Ulm, Germany, Oct. 3–6 (1999): Konformationelle Plastizität von Proteinen und deren Funktion (plenary lecture)
75. Symposium ’New Trends in Physics, Chemistry, and Biology with Single Molecules’,
Wiesbaden, Germany, July 14–16 (1999): Molecular Dynamics Simulation of Single
Molecule AFM Experiments
76. Workshop ’Opportunities in Molecular Biomedicine in the Era of Petaflop Computing’, NIH, Rockville, U.S.A, Mar. 3–4 (1999): Conformational Dynamics of Proteins: Watching Nanomachines at Work
77. Workshop ‘Molecular Dynamics an Parallel Computers’, Jülich, Feb. 8–10 (1999):
EGO – An Efficient Molecular Dynamics Program and Protein Dynamics Applications
78. Car-Parrinello Molecular Dynamics 99, Schloß Ringberg, Jan. 18–22 (1999): Predicting Reaction Pathways
79. 83rd Dahlem Workshop on Simplicity and Complexity in Proteins and Nucleic Acids,
Berlin, May 17–22 (1998)
80. Symposium in Computational Sciences: ’Bioinformatics: From Experiment to Biological Knowledge’, Biozentrum, University of Basel, Dec. 11–12 (1997): Dynamic
simulation of large systems: closing the gap between experiment and model
81. Second International Symposium on Algorithms for Macromolecular Modelling,
Konrad-Zuse-Zentrum für Informationstechnik, Berlin, May 21–24 (1997): Conformational Dynamics Simulations of Proteins
82. Workshop STM–AFM–SNOM: New Nanotools for Molecular Biology, FourmentinGuilbert Scientific Foundation, Abbey of Royaumont (France), Apr. 16–18 (1997):
Computing Binding Forces with Molecular Mechanics
83. 5. Colloquium of the DFG-Schwerpunkt ‘Neue mikroskopische Techniken für Biologie und Medizin’, Rostock, Mar. 4–6 (1997): Mikroskopische Interpretation von
AFM-Einzelmolekülexperimenten: Der Mechanismus des Schlüssel-Schloß-Prinzips
84. Annual Biophysics Conference 1996 of the German Biophysical Society, Leipzig,
Sept. 18–21 (1996): Molekular Dynamics Simulation of Proteins: Methods, Applications, Perspectives (plenary lecture)
29
85. 4. Colloquium of the DFG-Schwerpunkt ‘Neue mikroskopische Techniken für Biologie und Medizin’, Günzburg, May 13–15 (1996): Molekulardynamik-Simulationen
zur Vorhersage und Interpretation von AFM-experimentell bestimmten LigandRezeptor-Bindungskräften
86. Spring meeting of the Sektion Membranen/Zellen/Netzwerke der Deutschen
Gesellschaft für Biophysik, Gomadingen, Mar. 20–22 (1996): Computersimulation von Kraftmikroskopieexperimenten: Vorhersage von Ligand-RezeptorBindungskräften
87. The 1st Munich Workshop on Proteins at Soft Surfaces, Munich, Mar. 18/19 (1996):
Molecular dynamics simulation of a protein–ligand unbinding process
88. 150. WE-Heraeus-Seminar 1995, Bad Honnef, Dec. 11–14 (1995): Predicting Slow
(µs) Conformational Motions in Proteins: Conformational Flooding (invited poster)
89. Annual Meeting of the Deutsche Gesellschaft für Biophysik 1995, Würzburg, Sept.
24–27 (1995): Ein atomares Modell der Streptavidin-Biotin Bindung
90. 6. Workshop ‘Spectroscopy of Photoreceptors’ Schloß Ringberg, Oct. 1993: BR at
work: A Computer animation for the 13-14-cis-model of the Photochemical Cycle
of Bacteriorhodopsin
91. Transputing ’91, World transputer User Group Conference, Apr. 22–26 (1991), Sunnyvale, CA, U.S.A.: Parallel Many-Body-Algorithms
92. Alpbach Workshop ‘Protein Structure and Dynamics’, Mar. 12–15 (1990): Application of Parallel Computing to Molecular Dynamics Simulations for the Photosynthetic Reaction Center of Rps. Viridis
Invitations to Colloquia and Seminars
93. Seminar of the Institute of Structural and Molecular Biology, University of Edinburgh, Prof. Malcolm Walkinshaw, Apr. 17 (2006): Elaborate pores and complex
machines: nature’s nanotechnology benchmarks
94. MPIbpc retreat 2006, Uslar, Mar. 3–4 (2006): Force probe molecular dynamics simulations
95. NANOMOT EU meeting, Göttingen, Feb. 10/11 (2006): Introduction and Structure
of the NANOMOT project
96. Institutskolloquium, Center for Bioinformatics Saar, Univ. des Saarlandes, Dr.
Böckmann, Feb. 8 (2006): Force probe molecular dynamics of titin activation and
bacteriorhodopsin extraction
30
97. Institutskolloquium, Institut für physikalische Chemie, Univ. Freiburg, Dr. Steinbrecher, Feb. 7 (2006): Ausgekluegelte Poren und komplexe Maschinen: Die Nanotechnologie der Proteine
98. Institutskolloquium, Biochemische Fakultät, Univ. Kassel, Prof. Herberg, Nov. 10
(2005): Ausgekluegelte Poren und komplexe Maschinen: Die Nanotechnologie der
Proteine
99. Tag der Physik (Festvortrag, Prof. M. Rief), TU München, July 1 (2005): Ausgefeilte
Poren und komplexe Maschinen: Die Nanotechnologie der Natur
100. Graduiertenkolleg, Fakultät Biologie der Universität Göttingen Prof. Dönecke,
Göttingen, June 21 (2005): Molecular dynamics simulations of complex systems
101. Graduiertenkolleg, Fakultät Chemie der Universität Göttingen Prof. Abel,
Göttingen, May 18 (2005): Molecular dynamics simulations of complex systems
Göttingen, Dec. 8 (2004): Molecular dynamics simulations of complex systems
103. Physical Chemistry Colloquium, Darmstadt Univ., Prof. Schneider, Oct. 27 (2004):
Elaborate pores and complex machines: nature’s nanotechnology benchmarks
104. Lions Club G”ottingen, Dr. Schr”oder, Aug. 24 (2004): Remarks on EU science
funding systems
105. Faculty biochemical Colloquium, Leipzig Univ., Prof. Hofmann, June 8 (2004): Elaborate pores and complex machines: nature’s nanotechnology benchmarks
106. Faculty Colloquium, Marburg Univ., Prof. Klebe, Apr. 27 (2004): Elaborate pores
and complex machines: nature’s nanotechnology benchmarks
107. ACTION EU meeting, Copenhagen, Feb. 25/26 (2004): Recent Contributions to
Project
108. Meeting of the MPG-CPT-Section, Berlin, Prof. Schlögl, Feb. 20 (2004): Presentation of the Theoretical and Computational Biophysics Department
109. Kuratoriumssitzung am Max-Planck-Institut für Biophysikalische Chemie Göttigen,
Prof. Gallwitz, Jan. 23 (2004): Proteins as Nanomachines
110. 39. Winter Seminar on Molecular Biology and Biophysical Chemistry of Cell Functions, Klosters, Jan. 20–25 (2004): Elaborate pores and complex machines: nature’s
nanotechnology benchmarks
111. GDCh-Kolloquium Jahr-der-Chemie, Prof. Herges, Kiel, Nov. 20 (2003): Aquaporine und ATPasen: Molekulare Maschinen unter der Lupe
112. Maurice-Müller-Symposium, Basel, Oct. 2–4 (2003): Aquaporines — Complex moving holes
31
113. SFB Colloquium ’Struktur und Funktion membranst”andiger Rezeptoren’, FU
Berlin, Berlin, Aug. 27 (2003): Protein Dynamics Simulations: Grasping Molecular Nanomachines
114. Physics Colloquium Zurich University, Zurich, June 12 (2003): Protein Dynamics
Simulations: Grasping Molecular Nanomachines
115. Workshop of the ’Junge Chemiker Heidelberg’, Heidelberg, May 28 (2003): Protein
Dynamics Simulations: Grasping Molecular Nano-Machines
116. Physik-Kolloquium University Beyreut, April 15 (2003): Proteindynamiksimulationen: Molekulare ”Nano-Maschinen” unter der Lupe
Göttingen, Jan. 29 (2003): Molekulardynamische Simulationen von großen biologischen Systemen
118. GDCh-Colloquium, Bielefeld University, Prof. E. Neumann, Dec. 12 (2002): Proteindynamiksimulationen: Molekulare ”Nano-Maschinen” unter der Lupe
119. Physics Colloquium, Bremen University, Prof. Richter, Dec. 5 (2002): Proteindynamiksimulationen: Molekulare ”Nano-Maschinen” unter der Lupe
120. Biophysics Colloquium, Leiden University, Prof. T. Schmidt, Leiden, June 15 (2002):
Protein Dynamics Simulations: Grasping Molecular Nano-Machines
121. Kolloquium der Gesellschaft Deutscher Chemiker, Universität Frankfurt, Prof. M.
Göbel, Frankfurt, Feb. 12 (2002): Proteindynamiksimulationen: Molekulare ’NanoMaschinen’ unter der Lupe
122. Habilitationskolloquium, Universität Göttingen, Prof. Kree (Dekan), Feb. 11 (2002):
Der hydrophobe Effekt
123. 37. Winter Seminar on Molecular Biology and Biophysical Chemistry of Cell Functions, Klosters, Jan. 20–25 (2002): Protein Dynamics Simulations: May the Force
be with You
124. Seminar of the Chemistry and Biochemistry Department, University of Bern, Prof.
Erni, Nov. 19 (2001): Molecular Dynamics Force Probe Simulations: Grasping
Molecular Nano-Machines
125. Institute Seminar, Max-Plnack-Institute for Biochemistry, Martinsried, Prof.
Baumeister, Nov. 27 (2001): Conformational Dynamics Simulation of Proteins:
May the Force be with You
126. Biophysikalisches Kolloquium, University of Düsseldorf, Prof. D. Riesner, Nov. 7
127. Institute Seminar, Max-Plnack-Institute of Molecular Physiology, Prof. R. Goody,
Dortmund, Oct. 15 (2001): Protein Dynamics Simulations: Grasping Molecular
Nano-Machines
32
128. Physikalisches Kolloquium, University of Stuttgart, Prof. Trebin, Stuttgart, Oct. 16
129. Kolloquium für Bioinformatik, Forschungszentrum Jülich (Germany), Sept. 1
130. Institute Seminar, Univ. Siegen, Prof. Schwarz, July 16 (2001): Proteindynamiksimulationen: Molekulare ’Nano-Maschinen’ unter der Lupe
131. Institute Seminar, Univ. Würzburg, Prof. Bayerl, June 14 (2001): Konformationelle
Plastizität von Proteinen: Molekulare ’Nano-Maschinen’ unter der Lupe
132. Biophysiktage der Fakultät Physik, Universität Göttingen, Prof. Zippelius, June 13
(2001): Molecular Dynamics Force Probe Simulations and Conformational Motions
of Proteins
133. Institute Seminar, EPFL Lausanne, Prof. Margaritondo, May 7 (2001): Molecular
Dynamics Force Probe Simulations: Grasping Molecular Nano-Machines
134. Institute Seminar, MPI Dortmund, Prof. Engelhard, March 21 (2001): Molecular
Dynamics Force Probe Simulations and Conformational Motions of Proteins
135. 36. Winter Seminar on Molecular Biology and Biophysical Chemistry of Cell Functions, Klosters, Jan. 18–24 (2001) (Chairman)
136. Physics Colloquium, Physics Institute, University of Greifswald, Prof. Th. Klinger,
Greifswald, Nov. 9 (2000): Konformationelle Plastizität von Proteinen: Molekulare
’Nano-Maschinen’ unter der Lupe
137. Institute Seminar, Physics Faculty, University of Stuttgart, Prof. J. Wrachtrup,
Stuttgart, June 27 (2000): Konformationsdynamik und statistische Mechanik von
Proteinen
138. Physics Colloquium, Physics Faculty, Ruhr-Universität Bochum, Prof. Werner
Meyer, May 29 (2000): Proteindynamiksimulation: Molekulare Nanomaschinen
unter der Lupe
139. Institute Seminar, Institute for Microbiology and Genetics, Universität Göttingen,
Prof. Fritz, Göttingen, May 4 (2000): Konformationelle Plastizität von Proteinen
und deren Funktion
140. Introductory meeting, Procter&Gamble European Service GmbH, R&D, Dr. Bruno
Ehrnsperger, Schwalbach i. Taunus, May 2 (2000): Case study of a molecular dynamics simulation of a polymer in salt solution
141. Institute Seminar, Lehrstuhl für Theoretische Chemie der Ruhr-Universität
Bochum, Prof. Dominik Marx, Apr. 24 (2000): Force Response Simulations: Grasping Molecular Nano-Machines
142. Institute Seminar, MPI for biophysical Chemistry, Dr. Nothdurft, Apr. 7 (2000):
Proteine: Maschinen zum Leben
33
143. Institute Seminar, Joint Research Center for Atom Technology, Tsukuba (Japan),
Prof. Kiyoyuki Terakura, Mar. 16 (2000): Statistical Mechanics of Structural Transitions in Complex Systems
144. Graduiertenkolleg, Fachbereich Physik der Universität des Saarlandes, Prof. Jürgen
Hüttermann, Homburg, Feb. 3 (2000): Proteindynamiksimulation: Molekulare
Nanomaschinen unter der Lupe
145. 35. Winter Seminar on Molecular Biology and Biophysical Chemistry of Cell Functions, Klosters, Jan. 19–26 (2000): Protein Dynamics Simulations: Grasping Molecular Nano-Machines
146. Sonderkolloquium des Fachbereichs Physik der Gerhard-Mercator-Universität Duisburg, Prof. Dietrich Wolf, Duisburg, Jan. 17 (2000): Proteine: Maschinen zum
Leben’
147. SFB-Seminar of the Lehrstuhl für Physik Weihenstephan, Technical University of
Munich, Prof. Joseph Friedrich, Weihenstephan, Nov. 29 (1999): Protein Dynamics
Simulations: Diffusion in Configurational Space
148. Biophysik-Seminar des John von Neumann-Instituts, Forschungszentrum Jülich,
Prof. H. Rollnik, Jülich, Germany, Oct. 12 (1999): Conformational Plasticity and
Protein Function
149. Biophysical Colloquium of the Faculty of Applied Physics, University of Munich, Prof. Hermann Gaub, Munich, July 30 (1999): ’Force Landscapes’ for Ligand/Receptor Unbinding — Computation and Reconstruction from Single Molecule
Dynamics Force Spectroscopy
150. EMBO Course ’Biophysical and Mathematical Approaches to Cell Biology’, EMBL
Heidelberg, July 4–17 (1999): Molecular Dynamics Simulations
151. Tagung des Graduiertenkollegs ‘Dynamik und Evolution zellulärer und makromolekularer Prozesse’, Prof. G. Damaschun, Hiddensee bei Rügen, Mar. 16–20
(1999): Untersuchung der konformativen Beweglichkeit von Prionen mittels ’conformational flooding’
152. Göttinger Physikalisches Kolloquium, Universität Göttingen, Prof. G.C. Hegerfeldt,
Göttingen, Feb. 8 (1999): Wie funktionieren Proteine? — Nanomaschinen unter
der Lupe
153. Group seminar of the Berendsen Group, University of Groningen, Jan. 22 (1999):
Predicting Antibody/antigen binding forces and conformational motions in proteins
154. 6. Colloquium of the DFG-Schwerpunkt ‘Neue mikroskopische Techniken für Biologie und Medizin’, Wildbad-Kreut, Nov. 16–19 (1998): Structural Heterogeneity of
Antibody/Antigene Unbinding Pathways
155. SFB-Kolloquium der Universität Freiburg, Biophysikalisches Institut, Prof. Fritz
Siebert, Freiburg, Nov. 11 (1998): Unbinding of an Antibody-Hapten Complex Studied by Molecular Dynamics Atomic Force Microscopy Simulations
34
156. DPG-Kurs Physikschulen für Lehrer 1998 ’Biophysik — Riechen, Hören, Sehen,
Prof. Peter Fromherz, Bad Honnef, Aug. 17–21 (1998): Proteine: Struktur, Dynamik, Funktion
157. Theoretisch physikalisches Seminar des Instituts für theoretische Physik, Prof.
Annette Zippelius, Göttingen, June 16 (1998): Vorhersage von Ligand-RezeptorBindungskräften und Konformationsbewegungen in Proteinen
158. Biophysics Seminar, University of North Carolina at Chapel Hill, Prof. Jan Hermans,
Chapel Hill, U.S.A., Mar. 24 (1998): Computing rupture forces and conformational
transitions
159. Computational structural biology seminar at the North Carolina Supercomputing
Center, Dr. William Youngblood, Mar. 23 (1998): Fast Molecular Dynamics Methods
160. Kolloquium der Fakultät für Biowissenschaften, Prof. H.-J. Hofmann, Leipzig, Nov.
11 (1997): Molekulardynamiksimulationen von Biomolekülen: Methode — Anwendung — Perspektiven
161. Institutskolloquium des Max-Planck-Instituts für Biophysikalische Chemie, Prof. P.
Gruss, Göttingen, Sept. 1 (1997): Molekulardynamiksimulationen von Biomolekülen:
Methode — Anwendung — Perspektiven
162. Institute Seminar, Department Biochemistry and Biophysics of the Goeteborg University, Sweden, Prof. J. Rydstroem, Aug. 28 (1997): Molecular Dynamics Simulations of Single Molecule Rupture Experiments
163. Institute Seminar, Chemistry Department of the Swiss Federal Institute of Technology Zurich (Switzerland), Prof. W. van Gunsteren, Aug. 14 (1997): Predicting Slow
Conformational Motions of Proteins: Conformational Flooding
164. Institute Seminar, Institute for Molecular Biology and Biophysics of the Swiss Federal Institute of Technology Zurich (Switzerland), Prof. K. Wüthrich, Sep. 12 (1997):
Conformational Flexibility of Prion Protein Fragment 121–231
165. Institute Seminar, Institute for Molecular Biology and Biophysics of the Swiss Federal Institute of Technology Zurich (Switzerland), Prof. R. Glockshuber and Prof. K.
Wüthrich, Mar. 7 (1997): Prediction of slow conformational transitions in proteins
166. Regio Seminar, Biozentrum of the University of Basel (Switzerland), Prof. Andreas
Engel, Dec. 17 (1996): Protein Dynamics Simulations: Predicting Binding Forces
and Conformational Transitions
167. Physics Colloquium, Physics Department, University of Ulm, Prof. Uli Nienhaus,
Nov. 11 (1996): Proteindynamiksimulationen zur Vorhersage von Bindungskräften
und Konformationsänderungen in Proteinen
168. Edgar-Lüscher Seminar ‘Biologische Physik’, StD. R. Fichtner, Akademie Dillingen,
Oct. 23 (1996): Molekulardynamik-Simulationen molekularbiologischer Systeme
35
169. Bioinformatics Seminar, Genzentrum der Universität München, Prof. B. Steipe,
July 19 (1996): Berechnung von Ligand-Rezeptor-Bindungskräften und Konformationsänderungen in Proteinen
170. Physics Colloquium, Faculty of Physics, University of Linz, Prof. Schindler, Linz
(Austria), June 27 (1996): Berechnung von Ligand-Rezeptor-Bindungskräften und
Konformationsänderungen in Proteinen
171. Institute seminar, Institute for Physical Chemistry, Univ. Würzburg, Prof. Schneider, Würzburg, May 7 (1996): MD-Simulationen: Vorhersage von Ligand-RezeptorBindungskräften und Konformationsänderungen in Proteinen
172. Informal meeting, Max-Planck-Institut für Festkörperforschung, Stuttgart, Prof.
Michele Parrinello, Apr. 16, 1996: Overview on current projects
173. Biophysics Seminar, Cornell University, Ithaca, U.S.A, Prof. David Shalloway, Mar.
6 (1996): Protein Dynamics Simulations: Toward Experimentally Verifyable Predictions
174. Theoretical Biophysics Seminar, Beckman Institute, University of Illinois at Urbana/Champaign, U.S.A., Prof. Klaus Schulten, Mar. 4 (1996): Protein Dynamics
Simulations: Toward Experimentally Verifyable Predictions
175. Institute seminar, Physik-Department of the Technische Universität München, Prof.
Götze, München, Feb. 2 (1996): Statistische Mechanik und Strukturvorhersage
langsamer Konformationsübergänge in Proteinen
176. Institute seminar, Physikalisch-Chemisches Institut der Universität Zürich, Prof.
Marco Nonella, Jan. 25 (1996): Predicting Slow Structural Transitions in Macromolecular Systems: Conformational Flooding
177. 31. Winter Seminar on Molecular Biology and Biophysical Chemistry of the Cell,
Klosters, Jan. 13–27 (1996): Theory of Protein Dynamics: Towards Experimentally
Verifyable Predictions
178. Institute seminar, Laboratoire de Biophysique Moleculaire et Cellulaire, CENG
(Grenoble), Yves Chapron, Nov. 13 (1995): Ligand–Receptor Binding: Molecular
Mechanics Calculation of the Streptavidin–Biotin Rupture Force
179. Institute seminar Arbeitsgruppe für strukturelle Molekularbiologie, Dr. Hans Bartunik, DESY, Hamburg, July 24 (1995): Predicting conformational transitions in
proteins: Conformational flooding
180. Institute seminar at the Mathematisches Institut der Universität Tübingen, Prof.
Lubich, Tübingen, June 1 (1995): Molecular dynamics simulation of proteins: A
long way to go
181. Institute seminar at the MPI für Biologie, Prof. Jähnig, Tübingen, June 1 (1995):
Predicting slow conformational changes in proteins
36
182. Institute seminar at the Institut für Medizinische Optik der Universität München,
Prof. Zinth, München, May 18 (1995): Predicting slow conformational transitions
in proteins with conformational flooding
183. Institute seminar at the Institut für Medizinische Physik und Biophysik, HumboldtUniversität Berlin, Prof. P. Hofmann, Mar. 15 (1995): Predicting slow conformational transitions in proteins
184. Institute seminar, Max-Delbrück-Centrum für molekulare Medizin, Berlin-Buch, Dr.
Heinz Sklenar, Mar. 13 (1995): Conformational dynamics of a simplified protein
model
185. Weekly seminar of the Chaos Association München eV, Feb. 20 (1995) Proteins:
molecular machines at the interface between order and chaos
186. Graduiertenkolleg, Institut für Biophysikalische Chemie, Biozentrum der Universität
Frankfurt, Prof. Rüterjans, Feb. 16 (1995): Together it’s easier: Molecular dynamics
and statistical mechanics of proteins
187. Institute seminar Konrad-Zuse-Zentrum Berlin, Prof. Deufelhard, Feb. 14 (1995):
Conformational Dynamics of a Simplified Protein Model
188. Institute seminar, Max-Planck-Institut für Biochemie, Prof. P. Fromherz, Martinsried, Jan. 25 (1995): Conformational dynamics of proteins at long time scales
189. Institute seminar, Laboratoire de Biophysique Moleculaire et Cellulaire, CENG
(Grenoble), Yves Chapron, Oct. 14 (1994): Conformational Dynamics of Proteins:
Beyond the Nanosecond Time Scale
190. Seminar ‘Proteindynamik’ of the Faculty of Physics, Technical University of Munich,
July 1994: Conformational Dynamics of Proteins
191. Institute Seminar of the Sektion Physik, University of Munich, Feb. 8 (1994): Dynamics simulation of proteins at long time scales
192. 29. Winter Seminar on Molecular Biology and Biophysical Chemistry of Cell Functions, Klosters, Jan. 16–28 (1994): BR at work: A Computer animation for the
13-14-cis-model of the Photochemical Cycle of Bacteriorhodopsin
193. Institute Seminar, Max-Planck-Institut für Biochemie, Prof. Oesterhelt, Martinsried, Feb. 11 (1993): Molecular dynamics and visualization of the 13,14-dicis-model
in the photo cycle of bacteriorhodopsin
194. Youngster-Meeting of the SFB 143, Munich, May 27 (1992): Computer simulation
of biological macromolecules: Methods and limits
195. Beckman Institute Seminar, University of Illinois at Urbana/Champaign, Urbana,
IL, U.S.A, 1990: Generalized Verlet-Algorithm for Efficient MD-Simulations with
Long-Range-Interactions
37
Other Participations at Conferences and Workshops
196. EICOS, Seminar for Journalists, Göttingen, May 30 (2005): Elaborate pores and
complex machines: nature’s nanotechnology benchmarks
197. Intersektionelles Sektionssymposium der MPG Berlin, Nov. 25–26 (2004)
198. Annual Biophysics Society Meeting, Baltimore, USA, Feb. 14–19 (2004) (poster
contribution)
199. ACTION EU meeting, Aarhus, Nov. 29–30 (2002): Protein structure determination:
X-ray vs. electron microscopy
200. ACTION start up EU meeting, Copenhagen, Nov. 16 (2001): Introduction, research
goals, research plan
201. Meeting of the VW-Foundation, Physics, Chemistry and Biology with Single
Molecules, Staffelstein, Germany, March 5–7 (2001): 4 Poster Contributions
202. Aquaplugs start up EU meeting, Amsterdam, Nov. 3–4 (2000): Progress report on
structural analysis of aquaporins
203. 3rd International Conference on Molecular Biology and Physiology of Water and
Solute Transport, Göteborg (Sweden), July 1–5 (2000): The Fold of Aquaporin 1
(poster)
204. Reihe ’Arbeitsgruppen stellen sich vor’ des Max-Planck-Instituts für Biophysikalische Chemie, Göttingen, Apr. 7 (2000): Proteine: Maschinen zum Leben
205. EU-Workshop ‘MIP-Family of Channel Proteins’, Biocenter of the University of
Basel, Nendaz, Switzerland, Mar. 19–23 (2000): Simulation of Conformational
Transitions in Proteins
206. BIOTECH Meeting, CNRS, Gif-sur-Yvette, France, Mar. 12–13 (1999): Progress
report on structural analysis of aquaporins
207. Site visit des Wissenschaftlichen Fachbeirats for the MPIbpc, Göttingen, Feb. 1
(1999): Protein Function Mechanisms Studied by Molecular Dynamics Simulations
208. Annual Conference of the Deutsche Gesellschaft für Biophysik, Frankfurt, Sept. 21–
23 (1998): Molecular Dynamics AFM Simulations of an Antibody-Hapten Complex
(poster)
209. EU-Workshop ‘MIP-Family of Channel Proteins’, Institute of Anatomy, University
of Aarhus, Denmark, Sept. 11–13 (1998): Towards the Structure of AQP 1: Status
Report
38
210. EU-Workshop ‘MIP-Family of Channel Proteins’, Lundberg Laboratory, Goeteborg
University, Sweden, Aug. 29 (1997): Simulation of Conformational Dynamics of
Proteins
211. Spring meeting of the Deutsche Physikalische Gesellschaft (Chemische Physik),
Münster, Mar. 17–21 (1997): Predicting slow conformational transitions in proteins
212. Annual Conference of the Deutsche Gesellschaft für Biophysik, Leipzig, Sept. 18–21
(1996): FAMUSAMM: A new algorithm for efficient computation of electrostatic
interactions in molecular dynamics simulations (poster)
213. Spring meeting of the Deutsche Physikalische Gesellschaft (Chemische Physik), Regensburg, Mar. 25–29 (1996): Predicting slow structural transitions in disordered
macromolecular systems: Conformational Flooding (poster)
214. Spring meeting of the Deutsche Physikalische Gesellschaft (Chemische Physik), Regensburg, Mar. 25–29 (1996): Ligand–Rezeptor–Bindung: Molekulardynamiksimulationen zur Berechnung der Streptavidin–Biotin–Abreißkraft
215. 2nd International Symposium in Biological Physics, Technical University of Munich,
Munich, July 30–Aug. 1 (1995): Prediction of non-local structural transitions in
proteins by conformational flooding (talk + poster)
216. 9. Meeting of the Sektion Molekularbiophysik in der Deutschen Gesellschaft für
Biophysik: ‘Polymorphism and Conformational Flexibility of Biological Macromolecules’, Hünfeld, May 11–14 (1995): Prediction of Slow Conformational Transitions in Proteins with Conformational Flooding
217. International Workshop Feldafing III, ’Reaction Centers of Photosynthetic Bacteria:
Structure and Dynamics’, Mar 2–4 (1995) (no contribution)
218. 59. Annual Meeting of the Deutsche Physikalische Gesellschaft, Berlin, Mar. 20–24
(1995): Conformational Dynamics of Proteins: A model study (poster)
219. 30. Winter Seminar on Molecular Biology and Biophysical Chemistry of Cell Functions, Klosters, Jan. 14–21 (1995) (no contribution)
220. Annual Meeting of the Deutsche Gesellschaft für Biophysik, Humboldt-University,
Berlin, Sept. 19–21 (1994): Conformational Dynamics of Proteins: A model study
(poster)
221. Workshop ‘Nonlinear Excitations in Biomolecules’, Centre de Physique des Houches,
France, May 30–June 4, 1994: BR at work: A Computer animation for the 13-14cis-model of the Photochemical Cycle of Bacteriorhodopsin
222. Workshop ‘Nonlinear Excitations in Biomolecules’, Centre de Physique des Houches,
France, May 30–June 4 (1994): Conformational Dynamics of Proteins: Beyond the
Nanosecond Time Scale
223. HPCN Europe, Munich, Apr. 18–20 (1994) (no contribution)
39
224. NATO-Workshop ‘Computational Approaches in Supramolecular Chemistry’, Strasbourg, France, Sept. 1–5 (1993): How Good are Efficient Algorithms for Extended
Molecular Dynamics Simulations? (poster)
225. dto.: BR at work: A Computer animation for the 13-14-cis-model of the Photochemical Cycle of Bacteriorhodopsin
226. Fortwihr Symposium 1993 ‘Scientific High Performance Computing’, BMWForschungszentrum, Munich, June 17/18 (1993) (no contribution)
227. 12th Annual Conference of the Molecular Graphics Society, ‘Molecular Graphics
and the Design of Bioactive Compounds’, Interlaken, June 7–11 (1993): BR at
work: A Computer animation for the 13-14-cis-model of the Photochemical Cycle
of Bacteriorhodopsin
228. International Conference Molecular Biophysics, Joint Meeting of the Swedish and
German Biophysics Societies, Hünfeld, May 13–15 (1993): Efficient Many-Body
Algorithms for Molecular Dynamics Simulations of Large Biological Macromolecules
(poster)
229. dto.: BR at work: A Computer animation for the 13-14-cis-model of the Photochemical Cycle of Bacteriorhodopsin
230. SFB 143-Meeting, Munich, Apr. 1993: Status report of project C1
231. 8. Workshop ‘Biowissenschaften und Information: Computereinsatz in den Biowissenschaften’, Schloß Birlingshoven, Bonn, Feb. 17 (1993) (no contribution)
232. Bioinformatik Bonn (BIB’93), Feb. 15/16 (1993) (no contribution)
234. Second Workshop on Parallel Numerical Analysis, University of Edinburgh, GB,
June 25–26 (1992): On the Suitability of Efficient Many-Body Algorithms for Molecular Dynamics Simulations of Biological Macromolecules
236. 5. Workshop ‘Spectroscopy of Photoreceptors’, Schloß Ringberg, Tegernsee, Oct.
6–10 (1991) (no contribution)
237. Spring Meeting of the Deutsche Physikalische Gesellschaft, Freiburg, Mar. 11–15
(1991): Generalized Verlet Algorithm for Efficient Molecular Dynamics Simulations
with Long-Range Interactions
238. International Workshop Feldafing II, ’Structure and Function of Bacterial Reaction
Centers’, Mar. 24–26 (1990) (no contribution)
40
Theoretical Molecular Biophysics: Sketch of Research Perspectives
My research is driven by the wish to understand and predict biomolecular processes
from first principles, i.e., from the basic laws of physics. Contrary to primarily data-basedriven or purely empirical models, this simulation approach provides causal pictures, and,
typically, a much deeper understanding. For biomolecular processes, molecular dynamics
type simulations (force field or denisti functional based) are currently — and likely in the
near future — the only way to reach this goal.
Currently, my focus is on protein dynamics and function. With the picture of a ‘molecular nano-machine’ in mind, we can thus probe and learn how the ‘gears and wheels’ of
such machines interact to achieve their function. The rapidly increasing number of available structures opens a wide range of possible studies. Examples are water permeation
through aquaporins, mechanical energy transduction in ATP synthase, conformational
flexibility of membrane fusion proteins, molecular motor proteins, and enforced dissociation of ligand/receptor complexes like antibodies.
At the interface between theoretical physics, structural biology, bioinformatics, and
molecular biochemistry, currently two lines of questions characterize my field of interest:
(1) How does a given protein work? What is the mechanism of these biochemical ‘nanomachines’ ? (2) What structural and dynamical properties are common to proteins? What
are suitable theoretical, statistical, and computational concepts for the proper description
of these highly organized, but irregular pieces of condensed matter?
The broader basis offered by a department offers the possibility to widen the scope.
One line of new future research is the simulation of supramolecular complexes like
DNA/RNA/protein complexes, larger protein complexes, and their interaction with —
and influence on — lipid membranes. A particular challenge would be, e.g., to study
primary synthesis steps within the ribosome, which likely will become tractable soon,
or parts of the spliceosome. Closely related is the long-term challenge to improve the
computation of protein/protein or DNA/RNA/protein interactions (as opposed to the
heuristical docking methods in bioinformatics), thereby providing essential input for the
study of genetic regulation or metabolic networks.
A second focus will be the study of chemical reactions in biomolecules, particularly
enzymatic catalysis and charge transfer reactions. These cannot be described by the conventional force field based molecular dynamics techniques. Recently, density functional
and Car-Parrinello techniques have matured sufficiently to describe those regions of an enzyme quantum-mechanically, where the chemical reactions of interest take place, whereas
the remainder of the protein is described classically. Such hybrid approach trades off the
complexity and the size of a protein and the effort of a quantum-mechanical description.
Thirdly, and following-up the recently improved hierarchical classification of proteins
structures, we will likely be soon in the position to systematically scan and classify the
conformational dynamics of larger numbers of protein structures, thus enhancing our
general understanding of the statistical mechanics of conformational motions, which are
the elementary steps of protein function. It is my hope that such studies will not only
answer questions that pertain to specific proteins, but in the long run will also help to
extend the hierarchy of methods to describe and compute biomolecular dynamics and
function towards the mesoscopic scale.
A further example for future research is structure determination. Traditionally, molec41
ular dynamics simulations are widely used as a tool to search for those structures which
best match NMR or x-ray data. We and others have recently shown that extended unconstrained simulations can also be used for structure validation especially in cases where
relatively low resolution is achieved, such as in cryo electron microscopy. As this technique
is particularly strong for the structure determination of membrane proteins, we would like
to engage more deeply in their refinement.
From the methodological point of view, understanding biomolecular function requires
work in classical mechanics, electrostatics, statistical mechanics, quantum mechanics,
bioinformatics, and computer science. Up to now there is no unifying ‘protein theory’;
rather, there is a patch-work of methods and concepts describing different facets of these
complex systems, which are continuously improved and refined. Accordingly, success
depends on the ability improve, to apply, to combine, and to implement a large number
of such ‘patches’.
To sharpen and to test these tools, close contact to as many experimental data as possible is essential. Thus, an important line of research is the simulation — and stimulation
— of atomic force microscopy, optical tweezers, or single molecule (FRET) spectroscopy
experiments. Typically, such simulations provide a microscopic interpretation of the measured data that could not be obtained by the experiment alone. Nearly all of my projects
involve close collaborations with experimental groups, much to the benefit of the projects.
Today, essentially all current molecular dynamics studies face the sampling problem
— i.e., that the simulation time scale is too short — as a critical and, quite often, limiting
factor. In 1975, typical simulation time scales were a few picoseconds; today, the world
record is a microsecond, and tens to hundreds of nanoseconds will be routine soon. Yet,
to make contact to microseconds or even milliseconds biomolecular processes, a number of
tricks and assumptions are still necessary to bridge this time scale gap. With the expected
future increase in computer power and known structures, and with further advances in
the theory of essential degrees of freedom, however, a considerable fraction of biomolecular processes will become accessible to molecular dynamics simulations within the next
years. But the slower accessible time scales get, the smaller are the energy gradients that
drive these processes, and the higher accuracy is required for the force fields used in the
simulations. The need for more accurate force fields will, therefore, likely replace the
sampling problem as the main simulation bottleneck. Work on the improvement of force
fields will therefore also be mandatory.
Given the unique combination of experimental approaches and possible collaborations
at the Max Planck Institute for Biophysical Chemistry and the other Göttingen Institutes, and equipped with competitive high performance parallel computer hardware as
well as with the infrastructure and continuity to develop new methods, software, and
force fields, a Theoretical Molecular Biophysics Department would join forces to study
an increasing number of biomolecular processes, to provide first principles interpretations
of experiments, to advance structure refinement and prediction methods, and to improve
the theoretical concepts for biomolecular dynamics. After the explosive growth of known
sequences and known biomolecular structures, and with the rapid improvement of single
molecule techniques, the challenge is now to similarly expand our knowledge on biomolecular dynamics and function at the atomic level.
See also http://www.mpibpc.mpg.de/abteilungen/070.
42

Curriculum Vitae - Max-Planck-Institut für biophysikalische Chemie

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