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

Jocelyn M. Rodgers; Michael Webb; Berend Smit

doi:10.1063/1.3314289

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

Jocelyn M. Rodgers, Michael Webb, Berend Smit

Research output: Contribution to journal › Article › peer-review

11 Scopus citations

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.

Original language	English (US)
Article number	064107
Journal	Journal of Chemical Physics
Volume	132
Issue number	6
DOIs	https://doi.org/10.1063/1.3314289
State	Published - 2010
Externally published	Yes

All Science Journal Classification (ASJC) codes

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.3314289

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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.",

author = "Rodgers, \{Jocelyn M.\} and Michael Webb and Berend Smit",

note = "Funding Information: This work was supported by the Laboratory Directed Research and Development Program of Lawrence Berkeley National Laboratory under the Department of Energy Contract No. DE-AC02-05CH11231.",

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T2 - Efficient grand-canonical simulation of an interfacially active molecule

AU - Rodgers, Jocelyn M.

AU - Webb, Michael

AU - Smit, Berend

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PY - 2010

Y1 - 2010

N2 - 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.

AB - 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.

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JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

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

Abstract

All Science Journal Classification (ASJC) codes

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