title: Exploring transmembrane diffusion pathways with molecular dynamics.
abstract: 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.
authors.affiliation: 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.
authors.forename: Yi
authors.initials: Y
authors.lastname: Wang
authors.forename: Saher A
authors.initials: SA
authors.lastname: Shaikh
authors.forename: Emad
authors.initials: E
authors.lastname: Tajkhorshid
mesh_terms: 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
chemical_list: D020346:Aquaporins; D005740:Gases; D008051:Lipid Bilayers; D008565:Membrane Proteins; D014867:Water