Exploring transmembrane diffusion pathways with molecular dynamics.
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.
Wang
Yi
Y
Department of Biochemistry, Center for Biophysics and Computational Biology, and Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign, Urbana, Illinois, USA.
Shaikh
Saher A
SA
Tajkhorshid
Emad
E
D000818:Animals; D020346:Aquaporins / Q000502:physiology; D001692:Biological Transport / Q000502:physiology; D002463:Cell Membrane Permeability / Q000502:physiology*; D005740:Gases; D006801:Humans; D008051:Lipid Bilayers; D008565:Membrane Proteins / Q000502:physiology; D056004:Molecular Dynamics Simulation; D014867:Water
D020346:Aquaporins; D005740:Gases; D008051:Lipid Bilayers; D008565:Membrane Proteins; D014867:Water