Gregory A. Voth, Ph.D

My research team has focused over the years on the development of powerful new multiscale theory/modeling and coarse-grained simulation approaches for application to a number of different systems including membrane proteins, biomolecular, soft matter systems, and protein assemblies. I am working with Dr. Kurtz’s group to study the dynamic functional properties of the SLC4 and SLC26 proteins using our computational methods. Several computational methods are available to us that we have been involved in developing ranging from continuum electrostatic calculations to kinetic Monte Carlo and classical molecular-dynamics (MD) simulations. Some of these approaches we have used to address the function of the ClC transporter. These and other new approaches we have developed such as combining the novel MD rare event sampling method of meta-dynamics with umbrella sampling will be used to answer specific dynamic mechanistic questions regarding ion permeation pathways in these transporters. We are utilizing supercomputers at the National Science Foundation for this purpose.

Relevant and Selected Publication

H. Chen, Y. Wu, and G. A. Voth, “Origins of proton transport behavior from selectivity domain mutations of the aquaporin-1 channel,” Biophys. J. 90, L73-L75 (2006). PMID: 16581846. PMCID: PMC1440765.

H. Chen, B. Ilan, Y. Wu, F. Zhu, K. Schulten, and G. A. Voth, “Charge delocalization in proton channels. I. The aquaporin channels and proton blockage,” Biophys. J. 92, 46-60 (2007). PMID: 17056733. PMCID: PMC1697834.

J. M. J. Swanson, C. M. Maupin, H. Chen, M. K. Petersen, J. Xu, Y. Wu, and G. A. Voth, “Proton salvation and transport in aqueous and biomolecular systems: Insights from computer simulations,” (Feature Article) J. Phys. Chem. B 111, 4300-4314 (2007). PMID: 17429993. PMCID: PMC2548316.

H. Chen, Y. Wu, and G. A, Voth, “Proton transport behavior through the influenza A M2 channel: Insights from molecular simulation,” Biophys. J. 93, 3470-3479 (2007). PMID: 17693473. PMCID: PMC2072055.

D. Wang and G. A. Voth, “Proton transport pathway in the ClC Cl/H+ antiporter”, Biophys. J. 97, 121-131 (2009). PMID: 19580750. PMCID: PMC2711357.