Multipolar Interactions in Condensed Phase Simulations
Markus Meuwly
Department of Chemistry, University of Basel, Basel, Suisse.
Jeudi 23 Mai 2013, 11h00
bibliothèque LCT, tour 12 - 13, 4e étage
In this seminar I will present our current efforts in improving force fields for atomistic simulations by going beyond the point charge representation. Particular emphasis will be on applications in condensed phase simulations, such as the dynamics and spectroscopy of small molecules in solution or in chemically demanding environments. We will also present recent progress in coherent parametrizations of nonbonded interactions and their potential use in simulations of ligand binding to proteins.