Molecular Dynamics Simulations of Water Transport through a Biological Membrane

A presentation by Professor Rodney Versace (Assistant Professor, Iona College)

The semipermeable nature of a membrane controls the level of water in both compartments of the membrane. Unassisted water transport is the process by which a water molecule crosses the membrane without any energy source. Membrane water permeability itself is often influenced by the composition as well as the conditions of the membrane. In this study, a set of lipid bilayers consisting of dioleoylphosphatidylcholine (DOPC) and monoolein (MNOL) were built. Molecular dynamics simulations and free energy calculations were performed. Due to the inverse relation between permeability and the free energy required to transport water through a bilayer, the calculations derived from this computational study can be compared to experimental water permeability studies.

This event is organized by the STEM FIG.

Coordinators: Jun Liang and Daniel Torres-Rangel (Science)

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