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.

Thermodynamics, Ionic solutions

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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.

Utah, Phospholipids, Force and energy, Forces (Physics)

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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.

Analytical Laboratory Instrument Manufacturing, Analytical instruments, Ion Mass Spectroscopy, Sugars, Mass spectrometry, Mechanical properties, Structure, Monosaccharides

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