Enhanced configurational sampling in binding free-energy calculations
Article Abstract:
The newly developed method of replica -exchange thermodynamic integration (RETI) is studied and compared with finite-difference thermodynamic integration (FDTI) on the calculation of the relative binding free energies of halides to a calix [4] pyrrole derivative. The results show that the sampling of RETI is superior to that of FDTI at no additional computational costs.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2003
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A quantitative coarse-grain model for lipid bilayers
Article Abstract:
A simplified particle-based computer model is developed for hydrated phospholipid bilayers and is applied to quantitatively predict the major physical features of fluid-phase biomembranes. This coarse-grain model is directly compatible with atomic-level force fields, which has allowed mixed systems to be simulated in a multiscale fashion.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2008
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Prediction of partition coefficients by multistate hybrid atomic-level/coarse-grain simulations
Article Abstract:
Coarse-grain model is used for conducting mixed atomic-level and coarse-grain simulations of molecular systems. This coarse-grain force has retained electrostatic interactions, thus enabling the simplified solvent particles to interact realistically with the all-atom solutes.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2008
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