Development & application of new computational methodologies to explain & predict the behavior of complex systems, theoretical & computer simulation studies of biomolecular & liquid state phenomena
Born Topeka, KS, 1959.
University of Kansas, B.S., 1981.
California Institute of Technology, Ph.D., 1987.
University of California, Berkeley, IBM Postdoctoral Research Fellow, 1987-1989.
University of Pennsylvania, Assistant Professor, 1989-1994; Associate Professor, 1994-1996.
University of Utah, Distinguished Professor, 1997-2010.
University of Chicago, Haig P. Papazian Distinguished Service Professor, Senior Fellow of the Computations Institute, Director of the Center for Multiscle Theory and Simulation, 2010-Present
2013 American Chemical Society Division of Physical Chemistry Award in Theoretical Chemistry.
2013 Elected to the International Academy of Quantum Molecular Science.
2012 Elected Fellow of the Biophysical Society.
2012 Named the Haig P. Papazian Distinguished Service Professor.
2009 Elected Fellow of the American Chemical Society, Inaugural Class.
2008 University of Utah Distinguished Scholarly and Creative Research Award.
2008 Keynote Speaker, Science2008, University of Pittsburgh.
2008 Palke Lecturer, University of California, Santa Barbara.
2005 Elected Distinguished Professor, University of Utah.
2004-05 John Simon Guggenheim Memorial Fellowship.
2003 Miller Visiting Professorship, University of California, Berkeley.
1998-2002 National Science Foundation Creativity Award.
2000 University of Utah Faculty Fellow Award.
1999 Reilly Lecturer, University of Notre Dame.
1999 Frontiers of Chemistry Lecturer, Wayne State University.
1999 Elected Fellow of the American Association for the Advancement of Science.
1997 Elected Fellow of the American Physical Society.
1997-99, 2003-05 IBM Corporation Faculty Research Award.
1994-99 Camille Dreyfus Teacher-Scholar Award.
1992-94 Alfred P. Sloan Foundation Research Fellow.
1991-96 National Science Foundation Presidential Young Investigator Award.
1990-95 David and Lucile Packard Foundation Fellowship in Science and Engineering.
1990-91 Lilly Foundation Teaching Fellowship.
1989 Camille and Henry Dreyfus Distinguished New Faculty Award.
1987 The Francis and Milton Clauser Doctoral Prize, California Institute of Technology.
1986 The Herbert Newby McCoy Award, California Institute of Technology.
1985 The Procter and Gamble Award for Outstanding Research in Physical Chemistry, American Chemical Society
The research in the Voth group involves theoretical and computer simulation studies of biomolecular and liquid state phenomena, as well as of novel materials. A primary goal of this effort is the development and application of new computational methodologies to explain and predict the behavior of complex systems. Such methods are developed, for example, to probe phenomena such as protein-protein self-assembly, membrane-protein interactions, biomolecular and liquid state charge transport, complex fluids and nanoparticle self-assembly. Specific examples of research projects include:
Multiscale Theory and Simulation: The Voth group has a key focus on the development of powerful multiscale theory and computational methods for complex biomolecular systems. These multiscale methods include systematic coarse-graining approaches, mesoscopic modeling, and multiscale bridging between all of the relevant scales. Our multiscale methods are being applied to filaments (such as actin, shown in Fig. 1), microtubules, biological membranes and membrane proteins, nucleic acids, peptide aggregation and self-assembly, carbohydrates, and viral capsids.
Membranes and Membrane Proteins: One of the most important problems in all of biophysics is the complex interplay between the "fluid mosaic" of the biological membrane, membranes domains (aka "rafts") that are rich in several membrane components, and membrane proteins (e.g., ion channels or receptors). Membranes bind with proteins that have a specific purpose, such as for membrane remodeling (e.g., to assist the budding of vesicles). As one example, the Voth group has developed and applied a comprehensive multiscale approach to describe the complex and interesting process of membrane remodeling that involves proteins having N-BAR domains, as illustrated in Fig. 2.
Charge Transport: The transport of charge (protons and electrons) in aqueous and biomolecular systems is another important multiscale phenomenon. Here, the smallest scale is at the scale of the electrons because such processes involve either the electrons directly or indirectly, often in the form of proton transport (via, for example, the Grotthuss hopping mechanism in which chemical bonds and hydrogen bonds are rearranged to translocate the excess protonic charge along the water chain). Proton transport is also dependent on the conformation, dynamics, and assembly of the medium in which it occurs. Our group has worked for nearly twenty years to develop a multiscale theoretical and computational methodology to describe proton transport phenomena in biology and in a host of other systems. Schematically depicted in Fig. 3 below is the range of the systems we have studied, in this case relevant to biological proton solvation and transport processes occurring in the cell. This includes excess protons in bulk water and related systems (panel A), at phospholipid membrane interfaces (panel B), in proton pumps such as cytochrome c oxidase (panel C), through proteins such as the M2 proton channel of the influenza A virus (panel D), in other channels such as mutated aquaporins (panel E), in Na+/H+ and Cl-/H+ antiporters, and in the enzyme human carbonic anhydrase and its mutants (panel F). In the future, proton and electron transport in a number of other important biomolecular systems will also be studied, and this description of fundamental charge transport phenomena will be incorporated into our overall multiscale computer simulations in order to reach very large length and time scales, and enzymes such as carbonic anhydrase. A critical aspect of the computational approach of these problems is the ability to include the explicit process of proton shuttling through chains of water molecules and protein amino acids.
Complex Materials Relevant to Renewable Energy Technology: This work in the Voth group includes theoretical and computational studies of solvation phenomena and complex dynamics in novel room temperature ionic liquids and ion exchange membranes, such as proton exchange membranes (PEMs) for fuel cell applications (see Fig. 4 below).
1. T. Yamashita and G. A. Voth, “Insights into the Mechanism of Proton Transport in Cytchrome c Oxidase,” J. Am. Chem. Soc. 134, 1147–1152 (2012).
2. C. Knight and G. A. Voth, “The Curious Case of the Hydrated Proton”, Acc. Chem. Res. 45, 101–109 (2012).
3. Y. Zhang and G. A. Voth, “The Coupled Proton Transport in the ClC-ec1 Cl-/H+ Antiporter”, Biophys. J. 101, L47–L49 (2011).
4. S. Feng and G. A. Voth, “Proton Solvation and Transport in Hydrated Nafion”, J. Phys. Chem. B 115, 5903-5912 (2011); Addition and Correction, J. Phys. Chem. B 115, 10570 (2011).
5. A. Grafmüller and G. A. Voth, “Intrinsic Bending of Microtubule Protofilaments”, Structure 19, 409–417 (2011).
6. H. Li, H. Chen, T. Zeuthen, C. Conrad, B. Wu, E. Beitz, and G. A. Voth, “Enhancement of Proton Conductance by Mutations of the Selectivity Filter of Aquaporin-1”, J. Mol. Biol. 407, 607–620 (2011).
7. H. Cui, E. Lyman, and G. A. Voth, “Mechanism of Membrane Curvature Sensing by Amphipathic Helix Containing Proteins”,Biophys. J. 100, 1271–1279 (2011).
8. G. S. Ayton and G. A. Voth, “Multiscale Computer Simulation of the Immature HIV-1 Virion”, Biophys. J. 99, 2757–2765 (2010).
9. C. Knight, C. M. Maupin, S. Izvekov, and G. A. Voth, “Defining Condensed Phase Reactive Force Fields From Ab Initio Molecular Dynamics Simulations: The Case of the Hydrated Excess Proton”, J. Chem. Theor. Comp. 6, 3223–3232 (2010).
10. C.-L. Lai, K. E. Landgraf, G. A. Voth, and J. J. Falke, “Membrane Docking Geometry and Target Lipid Stoichiometry of Membrane-Bound PKCα C2 Domain: A Combined Molecular Dynamics and Experimental Study”, J. Mol. Bio. 402, 301–310 (2010).
11. R. D. Hills Jr., L. Lu, and G. A. Voth, “Multiscale Coarse-Graining of the Protein Energy Landscape”, PLoS Comp. Bio. 6, e1000827(1-12) (2010).
12. H. Chen, G. A. Voth, and N. Agmon, “The Kinetics of Proton Migration in Liquid Water”, J. Phys. Chem. B 114, 333–339 (2010).
13. G. S. Ayton, R. D. Swenson, C. Mim, V. Unger, and G. A. Voth, “New Insights into BAR Domain Induced Membrane Remodeling”, Biophys. J. 97, 1616–1625 (2009).
14. J. Pfaendtner, D. Branduardi, T. D. Pollard, M. Parrinello, and G. A. Voth, “Nucleotide-Dependent Conformational States of Actin”, Proc. Natl. Acad. Sci. USA 106, 12723–12728 (2009).
15. H. Chen and G. A. Voth, “Unusual Hydrophobic Interactions in Acidic Aqueous Solutions”, J. Phys. Chem. B 113, 7291-7297 (2009).
16. L. Lu and G. A. Voth, “Systematic Coarse-graining of a Multi-component Lipid Bilayer”, J. Phys. Chem. B 113, 1501-1510 (2009).
17. W. G. Noid, J.-W. Chu, G. S. Ayton, V. Krishna, S. Izvekov, G. A. Voth, A. Das, and H. C. Andersen, “The Multiscale Coarse-graining Method I: A Rigorous Bridge between Atomistic and Coarse-grained Models” J. Chem. Phys. 128, 244114 (1-11) (2008).
18. F. Wang, S. Izvekov, and G. A. Voth, “Unusual ‘Amphiphilic’ Association of Hydrated Protons in Strong Acid Solution”, J. Am. Chem. Soc. 130, 3120-3126 (2008).
19. Y. Wang, W. Jiang, T. Yan, and G. A. Voth, “Understanding Ionic Liquids through Atomistic and Coarse-Grained Molecular Dynamics Simulations,” Acc. Chem. Res. 40, 1193-1199 (2007).
20. F. Paesani, S. Iuchi, and G. A. Voth, “Quantum Effects in Liquid Water from an Ab Initio-Based Polarizable Force Field,” J. Chem. Phys.127, 074506(1-15) (2007).