Alcohol solubility in a lipid bilayer: Efficient grand-canonical simulation of an interfacially active molecule

J. M. Rodgers, M. Webb, and B. Smit, Alcohol solubility in a lipid bilayer: Efficient grand-canonical simulation of an interfacially active molecule J. Chem. Phys. 132 (6) (2010) http://dx.doi.org/10.1063/1.3314289

Abstract: 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.



© Berend Smit 2019