Probing the molecular-scale lipid bilayer response to shear flow using nonequilibrium molecular dynamics
Article Abstract:
A nonequilibrium molecular dynamics simulation of the response of dimyristoylphosphatidylcholine (DMPC) bilayers to a solvent shear flow is presented. The study provides groundwork for understanding the mechanism of the full response of lipid bilayers to externally imposed solvent shear flows, beginning with the response in the absence of collective lipid motions such as undulations and bilayer flow.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
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Mechanisms of passive ion permeation through lipid bilayers: Insights from simulations
Article Abstract:
Mechanism for passive ion leakage through a dimyristoyl phosphatidylcholine lipid bilayer is explored using multiscale empirical valence bond and classical molecular dynamics simulations. Results reveal that the anomalous difference in leakage rates between protons and other cations could be largely explained by charge delocalization effects rather than the usual kinetic picture.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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Multiscale coarse-graining and structural correlations: Connections to liquid-state theory
Article Abstract:
The interactions between multiscale coarse graining (MS-CG) and coarse grained (CG) sites are described with the help of statistical methods and by application of liquid-state theory. The findings suggest that central pair potentials give rise to isotropic homogenous systems in the MS-Cg methodology with critical three-body correlation effects.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2007
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