TCB Publications - Abstract

Yi Wang, Saher A. Shaikh, and Emad Tajkhorshid. Exploring transmembrane diffusion pathways with molecular dynamics. Physiology, 25:142-154, 2010.

WANG2010-ET Transmembrane exchange of materials is a fundamental process in biology. Molecular dynamics provides a powerful method to investigate in great detail various aspects of the phenomenon, particularly the permeation of small uncharged molecules, which continues to pose a challenge to experimental studies. We will discuss some of the recent simulation studies investigating the role of lipid-mediated and protein-mediated mechanisms in permeation of water and gas molecules across the membrane.

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