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

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.


Published in:
Journal of Chemical Physics, 132, 6
Year:
2010
ISSN:
0021-9606
Note:
Rodgers, Jocelyn M. Webb, Michael Smit, Berend
Laboratories:




 Record created 2014-08-14, last modified 2018-03-17

n/a:
Download fulltextPDF
External link:
Download fulltextURL
Rate this document:

Rate this document:
1
2
3
 
(Not yet reviewed)