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) |
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Article number | 064107 |
Journal | Journal of Chemical Physics |
Volume | 132 |
Issue number | 6 |
DOIs | |
State | Published - 2010 |
Externally published | Yes |
All Science Journal Classification (ASJC) codes
- General Physics and Astronomy
- Physical and Theoretical Chemistry