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 theory and 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 self-assembly.
Multiscale Theory and Simulation
The Voth group has a key focus on the development of powerful multiscale theory and computational methods for complex chemical and biomolecular systems, which is one of the most important present topics in science. 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 actin filaments, microtubules, biological membranes and membrane proteins, nucleic acids, peptide aggregation and self-assembly, virus capsids, liquids, and polymers. A substantial portion of this research also involves the interface between machine learning, statistical mechanics, and where appropriate dynamics and quantum mechanics.
Fundamental Quantum Theory
The Voth group has a long-standing interest in the development of new quantum mechanical perspectives and methods for quantum dynamics, kinetics, and statistical mechanics. Most recently, we have begun to explore the meaning(s) of coarse-graining in quantum mechanics, first for quantum statistical mechanics and in the future for condensed phase quantum dynamics. We also have an interest in connecting quantum information theory with multiscale theory.
Charge Transport and Condensed Phase Kinetics
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 along the water chain are rearranged to translocate the excess protonic charge). Our group has worked for more than twenty five years to develop a theoretical and computational methodology to describe charge transport phenomena in in a host of systems, over large times and length scales. The group also carries out studies of complex liquids such as electrolytes and room temperature ionic liquids, often tied to the development of new materials for catalysis and CO2 sequestration.
University of Kansas
B.S.
1981
California Institute of Technology
Ph.D.
1987
University of California, Berkeley
IBM Postdoctoral Research Fellow
1989
University of Pennsylvania
Assistant Professor
1994
University of Pennsylvania
Associate Professor
1996
University of Utah
Distinguished Professor
2010
University of Chicago
Haig P. Papazian Distinguished Service Professor
P. G. Sahrmann and G. A. Voth, “Enhancing the Assembly Properties of Bottom-up Coarse-grained Phospholipids”, J. Chem. Theory Comp. 20, 10235-10246 (2024). PMCID: PMC11604101
Z. Yue, J. Wu, D. Teng, Z. Wang, and G. A. Voth, “Activation of the Influenza B M2 Proton
Channel (BM2)”, Biochemistry 63, 3011-3019 (2024). PMCID: PMC11580745
J. Wu, Z. Gu, J. A. Modica, S. Chen, M. Mrksich, and G. A. Voth, “Megamolecule Self-Assembly Networks: A Combined Computational and Experimental Design Strategy”, J. Am. Chem. Soc. 146, 30553−30564 (2024).
K. Liebl and G. A. Voth, “Lipid Organization by the Caveolin-1 Complex”, Biophys. J. 123, 3688–3697 (2024). PMCID: PMC11560304
T. D. Loose, P. G. Sahrmann, T. S. Qu, and G. A. Voth, “Changing Your Martini Can Still Give You a Hangover”, J. Chem. Theory Comp.20, 9190-9208 (2024). PMCID: PMC11500708
V. Zsolnay, M. L. Gardel, D. R. Kovar, and G. A. Voth, “Cracked Actin Filaments as
Mechanosensitive Receptors”, Biophys. J. 123, 3283–3294 (2024). PMCID: PMC11480757
G. A. Voth, “Autobiography of Gregory A. Voth”, J. Phys. Chem. B 128, 7707-7711 (2024). PMID: 39143865
Y. Liu, C. Li, J. A. Freites, D. J. Tobias, and G. A. Voth, “Quantitative Insights into the Mechanism of Proton Conduction and Selectivity for the Human Voltage-Gated Proton Channel Hv1”, Proc. Nat. Acad. Sci. USA 121, e2407479121(1-9) (2024). PMCID: PMC11420211
M. Dutta,# Y. Su,# G. A. Voth,* and R. V. Stahelin,* “The SARS-Cov-2 Nucleoprotein Associates With Anionic Lipid Membranes,” J. Biol. Chem. 300, 107456(1-14) (2024). (#
Authors contributed equally; *Co-Corresponding authors). PMCID: PMC11298601
D. Teng, A. V. Mironenko, and G. A. Voth, “QM/CG-MM: Systematic Embedding of Quantum
Mechanical Systems in a Coarse-grained Environment with Accurate Electrostatics”, J. Phys. Chem. A 128, 6061-6071 (2024).
J. Jin and G. A. Voth, “Understanding Dynamics in Coarse-Grained Models: IV. Connection of Fine-Grained and Coarse-Grained Dynamics with the Stokes-Einstein and Stokes-Einstein-Debye Relations”, J. Chem. Phys. 161, 034114(1-21) (2024).
Y. Wang, J. Wu, V. Zsolnay, T. D. Pollard, and G. A. Voth, “Mechanism of Phosphate Release from Actin Filaments”, Proc. Nat. Acad. Sci. USA 121, e2408156121(1-11) (2024). PMCID:
PMC11260136
A. C. Oliveira, H. A. L. Filipe,C. F.G.C. Geraldes, G. A. Voth, M. J. Moreno, L. M. S. Loura,
“Interaction of MRI contrast Agent [Gd(DOTA)]- with Lipid Membranes: A Molecular Dynamics Study”, Inorg. Chem. 63, 10897–10914 (2024). (ACS Featured Article)
S. Kaiser, Z. Yue, Y. Peng, T. Nguyen, S. Chen, D. Teng, and G. A. Voth, “Molecular Dynamics Simulation of Complex Reactivity With the Rapid Approach for Proton Transport and Other Reactions (RAPTOR) Software Package”, J. Phys. Chem. B 128, 4959–4974 (2024). PMCID: PMC11129700
J. Beiter and G. A. Voth, “Making the Cut: Multiscale Simulation of Membrane Remodeling”, Curr. Opin. Struct. Biol. 87, 102831(1-9) (2024). PMCID: PMC11283976
F. Aydin,* H. H. Katkar,* A. Morganthaler,* A. J. Harker, D. R. Kovar, and G. A. Voth, “Prediction of the Essential Intermolecular Contacts for Side-Binding of VASP on F-Actin”,
Cytoskeleton 81, 382–392 (2024). (*Authors contributed equally). PMCID: PMC11333183
Y. Liu, C. Li, M. Gupta, R. M. Stroud, and G. A. Voth, “Kinetic Network Modeling with Molecular Simulation Inputs: A Proton-Coupled Phosphate Symporter”, Biophys. J. XX, xxxx-xxxx (2024). PMID: 38549372. PMCID: In progress. DOI: 10.1016/j.bpj.2024.03.035
Satish Dhawan Distinguished Visiting Professor, Indian Institute of Science
2023
Biophysical Society Innovation Award
2021
American Chemical Society J. H. Hildebrand Award
2019
S.F. Boys - A. Rahman Award for Outstanding Innovative Research in Computational Chemistry, UK
2019
Elected Fellow of the Royal Society of Chemistry, UK
2019
Stanislaw M. Ulam Distinguished Scholar, Los Alamos National Laboratory
2014
Elected to the International Academy of Quantum Molecular Science
2013
American Chemical Society Division of Physical Chemistry Award in Theoretical Chemistry
2013
Elected Fellow of the Biophysical Society
2012
Named the Haig P. Papazian Distinguished Service Professor
2012
Elected Fellow of the American Chemical Society, Inaugural Class
2009
Elected Fellow of the American Chemical Society, Inaugural Class
2009
University of Utah Distinguished Scholarly and Creative Research Award
2008
Keynote Speaker, Science2008, University of Pittsburgh
2008
Palke Lecturer, University of California, Santa Barbara
2008
Elected Distinguished Professor, University of Utah
2005
John Simon Guggenheim Memorial Fellowship
2004 - 2005
Miller Visiting Professorship, University of California, Berkeley
2003
University of Utah Faculty Fellow Award
2000
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
1999
National Science Foundation Creativity Award
1998 - 2002
IBM Corporation Faculty Research Award
1997 - 1999
IBM Corporation Faculty Research Award
2003 - 2005
Elected Fellow of the American Physical Society
1997
Camille Dreyfus Teacher-Scholar Award
1994 - 1999
Alfred P. Sloan Foundation Research Fellow
1992 - 1994
National Science Foundation Presidential Young Investigator Award
1991 - 1996
David and Lucile Packard Foundation Fellowship in Science and Engineering
1990 - 1995
Camille and Henry Dreyfus Distinguished New Faculty Award
1989
The Enduring Legacy of Gregory Voth: A Beacon of Innovation and Mentorship in Theoretical Chemistry
Voth Group Releases Valuable Study on Proton Selectivity in hHv1 Channels
Tiny Ion Is Crucial for HIV Replication
American Chemical Society Honors Gregory Voth with Four Day Symposium for His 65th Birthday
Voth Group assemble massive model of the nuclear pore complex and HIV-1 virus capsid
Simulations describe HIV’s ‘diabolical delivery device’ | University of Chicago News