Gregory Voth

Haig P. Papazian Distinguished Service Professor, Department of Chemistry
James Franck Institute
Committee on Computational and Applied Mathematics (CCAM)

Gregory Voth
SCL 123


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 (see figure below). 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. 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 and other soft matter systems (see figure below). 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, viral capsids, liquids, and polymers.

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 along the water chain are rearranged to translocate the excess protonic charge). Proton transport is also dependent on the conformation, dynamics, and assembly of the medium in which it occurs. Our group has worked for more than twenty years to develop a multiscale theoretical and computational methodology to describe proton transport phenomena in biology and in a host of other systems, at large times and length scales. Schematically depicted in the figure below is the range of the systems we have studied. Our group also carries out theoretical and computational studies of charge solvation phenomena and dynamics in materials such as proton and hydroxide exchange membranes (e.g., for fuel cell applications), as well as in complex liquids such as electrolytes and room temperature ionic liquids.

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 (see figure below) and in the future for condensed phase quantum dynamics.