High‐performance computing (HPC) has become crucial for most advances made in chemistry and biology today. In particular, molecular dynamics (MD) simulation is capable of helping generate critical new insights and drive the direction of experimentation. Understanding the molecular mechanisms by which drug molecules interact with cell membranes is of significant importance in drug discovery and development. Many drugs can cross or partition to lipid membranes and potentially affect their therapeutic efficacy. In this talk, I will first discuss how partition of small drug molecules to the membrane may influence the structure and dynamics of the membrane. MD simulations of interactions of an anticancer drug tamoxifen (TAM) with lipid membranes will be presented, which, in conjunction with a variety of spectroscopic and neutron experiment, shed new light on membrane mediated anticancer mechanisms by TAM. I will then discuss the mechanisms by which small molecules, e.g., α-tocopherol, traverse a cell membrane as revealed by MD simulations using advanced sampling techniques.  Detailed knowledge of these mechanisms will have significant implication for understanding physiological distribution, pharmacokinetics and resistance of drug molecules.

Molecular dynamics simulation of drug-lipid membrane interaction

250th National Meeting (2015)

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