Math Biology Seminar Abstracts

Wednesday March 24, 2004

The Challenge of Modeling Explicit Proton Transport in Aqueous and Biomolecular Environments by Molecular Dynamics Simulation

Gregory A. Voth

Department of Chemistry and Henry Eyring Center for Theoretical Chemistry, University of Utah

Abstract: The solvation and transport of excess protons in several important systems will be described using the multi-state empirical valence (MS-EVB) approach combined with molecular dynamics (MD) simulation. The MS-EVB approach allows for the treatment of explicit Grotthuss proton shuttling (dynamical bond-breaking), which, in turn, strongly influences the properties of excess protons in various aqueous and biomolecular systems. Proton solvation and transport in bulk water, acid-base environments, water clusters, and several biomolecular systems, including the M2 channel in influenza A and the aquaporin channels, will be discussed.

For more information contact J. Keener, 1-6089