Alcohol solubility in a lipid bilayer: Efficient grand-canonical simulation of an interfacially active molecule.
We derive a new density-biased Monte Carlo technique which preserves detailed balance and improves the convergence of grand-canonical simulations of a species with a strong preference for an interfacial region as compared to the bulk. This density-biasing technique is applied to the solubility of "alcohol" molecules in a mesoscopic model of the lipid bilayer, a system which has anesthetic implications but is poorly understood.
Materials Science Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA. jrodgers@berkeley.edu
Jocelyn M
JM
Rodgers
Michael
M
Webb
Berend
B
Smit
D000438:Alcohols / Q000737:chemistry*; D003198:Computer Simulation; D008051:Lipid Bilayers / Q000737:chemistry*; D008956:Models, Chemical; D009010:Monte Carlo Method; D012995:Solubility
D000438:Alcohols; D008051:Lipid Bilayers