Large Scale Molecular Dynamics Simulations of Lipid-Drug Interactions

摘要

Molecular dynamics is a powerful computational technique for studying biochemical systems at the atomic resolution. We will present the results of several recent studies in our laboratory that apply molecular dynamics to the distribution and behaviour of small molecules within lipid bilayer environments similar to the membrane surrounding all cells. Specifically, we have studied the distribution of hexane, halothane, and PCP within a lipid bilayer, and the orientation and dynamics of PCP and tryptophan within the bilayer. The results are in good agreement with experiment and yield valuable insight into these systems. We also overview the computational requirements of molecular dynamics and schemes for overcoming the inherently serial nature of molecular dynamics simulations.