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research article

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

Rodgers, J. M.
•
Webb, M.
•
Smit, B.  
2010
Journal of Chemical Physics

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. © 2010 American Institute of Physics.

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