Multiscale coarse-graining of ionic liquids
Article Abstract:
Multiscale coarse-graining (MS-CG) approach for obtaining coarse-grained force fields from fully atomistic molecular dynamics simulation is applied to the challenging case of the EMIM(super +)NO3(super -) ionic liquid. With a virial constraint fixing the system pressure, the MS-CG model rebuild satisfactory structural and thermodynamic properties for different temperatures.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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A multiscale coarse-graining method for biomolecular systems
Article Abstract:
A new approach for obtaining coarse-grained (CG) force fields from fully atomistic molecular dynamics (MD) trajectories is presented. The method is termed a 'multiscale' CG approach in which explicit atomistic-level forces are propagated upward in scale to the coarse-grained level.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
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Multiscale coarse-graining of monosaccharides
Article Abstract:
A study describes the use of a systematic multiscale coarse-graining (MS-CG) algorithm for building various coarse-grained models of monosaccharides in aqueous solution. The model is found to exhibit highly efficient molecular dynamics, as compared to its atomistic counterpart.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2007
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