Bridging implicit and explicit solvent approaches for membrane electrostatics.
Conformations of a zwitterionic bilayer were sampled from a molecular dynamics simulation and their electrostatic properties analyzed by solution of the Poisson equation. These traditionally implicit electrostatic calculations were performed in the presence of varying amounts of explicit solvent to assess the magnitude of error introduced by a uniform dielectric description of water surrounding the bilayer. It was observed that membrane dipole potential calculations in the presence of explicit water were significantly different than wholly implicit solvent calculations with the calculated dipole potential converging to a reasonable value when four or more hydration layers were included explicitly.
Lin
Jung-Hsin
JH
Howard Hughes Medical Institute, University of California at San Diego, Department of Pharmacology, Department of Chemistry and Biochemistry, La Jolla, California 92093-0365 USA. jlin@mccammon.ucsd.edu
Baker
Nathan A
NA
McCammon
J Andrew
JA
D000465:Algorithms; D055592:Biophysical Phenomena; D001703:Biophysics; D002462:Cell Membrane / Q000378:metabolism / Q000502:physiology*; D003198:Computer Simulation; D008051:Lipid Bilayers; D008567:Membranes, Artificial; D008962:Models, Theoretical; D010713:Phosphatidylcholines / Q000737:chemistry; D016012:Poisson Distribution; D012997:Solvents / Q000494:pharmacology*; D055672:Static Electricity
D008051:Lipid Bilayers; D008567:Membranes, Artificial; D010713:Phosphatidylcholines; D012997:Solvents; C028694:1-palmitoyl-2-oleoylphosphatidylcholine