Exploring Molecular Dynamics Simulations of Membranes in Drug Discovery
An important mission of our group is to advance the science of computational chemistry. We have embarked on new research to try to shed light on problems that have been elusive to the drug discovery scientific community. We have published on kinetics, solvation and non-equilibrium conditions, to mention a few. Our most recent efforts are centered on membrane simulations with the overarching goal of understanding membranes at an atomic level. Membranes are key to many biological processes including absorption, distribution, metabolism, and excretion (ADME) profiles of drug candidates.
This presentation will focus on the use of massive molecular dynamics simulations to understand ligand binding to membranes (or membrane partition), the effect compounds partition on membrane biophysics and structure-kinetics relationships of passive membrane permeation from multiscale modeling.