The Faculty


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


2021 Biophysical Society Innovation Award
2019 S F Boys-A Rahman Award, Royal Society of Chemistry
2019 Joel Henry Hildebrand Award in the Theoretical and Experimental Chemistry of Liquids, American Chemical Society National Award.
2014 Stanislaw M. Ulam Distinguished Scholar, Los Alamos National Laboratory
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

Research Interests

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).

Selected References

Z. Jarin, J. Newhouse, and G. A. Voth, “Coarse-grained Force Fields from the Perspective of Statistical Mechanics: Better Understanding the Origins of a MARTINI Hangover”, J. Chem. Theory Comp. 17, 1170–1180 (2021). PMCID: PMC7876797

J. Jin, Y. Han, A. J. Pak, and G. A. Voth, “A New One-Site Coarse-Grained Model for Water: Bottom-Up Many-body Projected Water (BUMPer). I. General Theory and Model”, J. Chem. Phys. 154, 044104(1-22) (2021). PMCID: PMC7826168

J. Jin, A. J. Pak, Y. Han, and G. A. Voth, “A New One-Site Coarse-Grained Model for Water: Bottom-Up Many-Body Projected Water (BUMPer). II. Temperature Transferability and Structural Properties at Low Temperature”, J. Chem. Phys. 154, 044105(1-21) (2021). PMCID: PMC7826166

A. Tan,# A. J. Pak,# D. R. Morado, G. A. Voth,* and J. A. G. Briggs,* “Immature HIV-1 Assembles From Gag Dimers Leaving Partial Hexamers at Lattice Edges as Substrates for Proteolytic Maturation”, Proc. Nat. Acad. Sci. USA 118, e2020054118 (2021). (#Authors contributed equally, *Corresponding authors). PMCID: PMC7826355

Z. Jarin, A. J. Pak, P. Bassereau, and G. A. Voth, “Lipid-Composition-Mediated Forces Can Stabilize Tubular Assemblies of I-BAR Proteins”, Biophys. J. 120, 46–54 (2021). PMCID: PMC7820731

A. Yu, A. J. Pak, P. He, V. Monje-Galvan, L. Casalino, Z. Gaieb, A. C. Dommer, R. E. Amaro, and G. A. Voth, “A Multiscale Coarse-grained Model of the SARS-CoV-2 Virion”, Biophys. J. (2021). PMCID: PMC7695975. doi: 10.1016/j.bpj.2020.10.048

V. Zsolnay, H. H. Katkar, S. Z. Chou, T. D. Pollard, and G. A. Voth, “Structural Basis for Polarized Elongation of Actin Filaments”, Proc. Nat. Acad. Sci. USA 117, 30458–30464 (2020). PMCID: PMC7720195

J. Jin, A. Yu, and G. A. Voth, “Temperature and Phase Transferable Bottom-up Coarse-Grained Models”, J. Chem. Theory Comp. 16, 6823–6842 (2020).

P. B. Calio, C. Li, and G. A. Voth, “Molecular Origins of the Barriers to Proton Transport in Acidic Aqueous Solutions”, J. Phys. Chem. B 124, 8868–8876 (2020).

L. C. Watkins, W. F. DeGrado, and G. A. Voth, “Influenza A M2 Inhibitor Binding Understood through Mechanisms of Excess Proton Stabilization and Channel Dynamics”, J. Am. Chem. Soc. 142, 17425-17433 (2020). PMCID: PMC7564090

A. V. Mironenko and G. A. Voth, “Density Functional Theory-based Quantum Mechanics/Coarse-grained Molecular Mechanics: Theory and Implementation”, J. Chem. Theory Comp. 16, 6329−6342 (2020).

A. Yu, E. M.Y. Lee, J. Jin, and Gregory A. Voth, “Atomic-scale Characterization of Mature HIV-1 Capsid Stabilization by Inositol Hexakisphosphate (IP6)”, Science Advances 6, eabc645 (2020). PMCID: PMC74944349

V. Monje-Galvan and G. A. Voth, “Binding Mechanism of the Matrix Domain of HIV-1 Gag to Lipid Membranes”, eLife 9, e58621 (2020). PMCID: PMC74767613

P. B. Calio, G. M. Hocky, and G. A. Voth, “Minimal Experimental Bias on the Hydrogen Bond Greatly Improves Ab Initio Molecular Dynamics Simulations of Water”, J. Chem. Theory Comp. 16, 5675–5684 (2020).

C. Li, Z. Yue, L. M. Espinoza-Fonseca, and G. A. Voth, “Multiscale Simulation Reveals Passive Proton Transport Through SERCA on the Microsecond Timescale”, Biophys. J. 119, 1033-1040 (2020). PMCID: PMC7474205. [See also S. Khalid and S. Newstead, “New and Notable: A Computational Swiss Army Knife Approach to Unraveling the Secrets of Proton Movement through SERCA”, Biophys. J. 119, 890-891 (2020).]

A. Martyna, B. Bahsoun, J. J. Madsen, L. A. Clifton, F. St. J. S. Jackson, M. D. Badham, G. A. Voth, and J. S. Rossman “Cholesterol Alters the Membrane Orientation and Activity of the Influenza Virus M2 Amphipathic Helix”, J. Phys. Chem. B 124, 6738-6747 (2020). PMCID: PMC7515559

X. Ma, C. Li, A. B. F. Martinson, and G. A. Voth, “Water Assisted Proton Transport in Confined Nanochannels”, J. Phys. Chem. C 124, 16186−16201 (2020).

Z. Li, C. Li, Z. Wang, and G. A. Voth, “What Coordinate Best Describes the Affinity of the Hydrated Excess Proton for the Air-Water Interface?” J. Phys. Chem. B, 124, 5039–5046 (2020).

D. Tong and G. A. Voth, “Microtubule Simulations in Different Nucleotide States Provide Insight into the Molecular Mechanism Underlying Dynamic Instability”, Biophys. J. 118, 2938–2951 (2020). PMCID: PMC7300308

T. G. Flower, Y. Takahashi, A. Hudait, K. Rose, N. Tjahjono, A. J. Pak, A. L. Yokom, X. Liang, H.-G. Wang, F. Bouamr, G. A. Voth, and J. H. Hurley, “A Helical Assembly of Human ESCRT-I Scaffolds Reverse-Topology Membrane Scission”, Nat. Struct. Mol. Biol. 27, 570–580 (2020). PMCID: PMC7339825

S. Mani, D. J. Cosgrove, and G. A. Voth, “Anisotropic Motions of Fibrils Dictated by Their Orientations in the Lamella: A Coarse-Grained Model of a Plant Cell Wall”, J. Phys. Chem. B 124, 3527-3539 (2020).

Z. Li and G. A. Voth, “Interfacial Solvation and Slow Transport of Hydrated Excess Protons in Non-ionic Reverse Micelles”, Phys. Chem. Chem. Phys. 22, 10753-10763 (2020).

T. Dannenhoffer-Lafage, and G. A. Voth, “Reactive Coarse-grained Molecular Dynamics”, J. Chem. Theory Comp. 16, 2541-2549 (2020).

A. Yu, K. Skorupka, A. J. Pak, B. K. Ganser-Pornillos, O. Pornillos, and G. A. Voth, “TRIM5α Self-Assembly and Compartmentalization of the HIV-1 Viral Capsid”, Nature Comm. 11, 1307(1-10) (2020). PMCID: PMC7066149

Z. Wang, J. M. J. Swanson, and G. A. Voth, “Local Conformational Dynamics Regulating Transport Properties of a Cl–/H+ Antiporter”, J. Comput. Chem. 41, 513-519 (2020). PMCID: PMC7184886

M. Bonomi, et al., “Promoting Transparency and Reproducibility in Enhanced Molecular simulations”, Nature Methods 16, 670-673 (2019).

T. Dannenhoffer-Lafage,* J. W. Wagner,* A. E. P. Durumeric, and G. A. Voth, “Compatible Observable Decompositions for Coarse-grained Representations of Real Molecular Systems”, J. Chem. Phys. 151, 134115(1-14) (2019). (*Authors contributed equally)

A. E. P. Durumeric and G. A. Voth, “Adversarial-Residual-Coarse-Graining: Applying Machine Learning Theory to Systematic Molecular Coarse-Graining”, J. Chem. Phys. 151, 124110(1-12) (2019).

J. Jin, A. J. Pak, and G. A. Voth, “Understanding Missing Entropy in Coarse-Grained Systems: Addressing Issues of Representability and Transferability”, J. Chem. Phys. Lett. 10, 4549-4557 (2019). PMCID: PMC6782054

Z. Yue, C. Li, G. A. Voth, and J. M. J. Swanson, “Dynamic Protonation Dramatically Affects the Membrane Permeability of Drug-like Molecules”, J. Am. Chem. Soc. 141, 13421-13433 (2019). PMCID: PMC6755907

BPHYS Student

Vilmos Zsolnay