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American Institute of Physics, The Journal of Chemical Physics, 6(132), p. 064107

DOI: 10.1063/1.3314289

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

Journal article published in 2010 by Jocelyn M. Rodgers, Michael Webb, Berend Smit ORCID
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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.