Wednesday March 24, 2004
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