Coarse-grained models for the solvents dimethyl sulfoxide, chloroform, and methanol.

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Title

Coarse-grained models for the solvents dimethyl sulfoxide, chloroform, and methanol.

Content partner

The University of Auckland Library

Collection

ResearchSpace@Auckland

Description

The time- and length-scale accessible to molecular dynamics simulations of biomolecular systems using atomic-level (AL) models is most limited by the calculation of the solvent-solvent interactions, which comprise the majority of the interactions and yet are seldom of specific interest. Coarse-graining (CG), in which multiple solvent molecules are subsumed into a single bead, provides a means of overcoming this limitation without resorting to implicit solvation models, which basically misrepr...

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Format

Research paper

Research format

Journal article

Date created

2012-02

Creator

Allison, Jane R / Riniker, Sereina / van Gunsteren, Wilfred F

URL

https://hdl.handle.net/2292/59511

Related subjects

Methanol / Chloroform / Dimethyl Sulfoxide / Solvents / Models, Molecular / Molecular Dynamics Simulation / Science & Technology / Physical Sciences / Chemistry, Physical / Physics, Atomic, Molecular & Chemical / Chemistry / Physics / MOLECULAR-DYNAMICS / FORCE-FIELD / THERMODYNAMIC PROPERTIES / WATER / MIXTURES / ASSOCIATION / RELAXATION / SIMULATION / DIFFUSION / SYSTEM / Numerical modeling / Atomic and molecular clusters / Permittivity / Dielectrics / Electric dipole moments / Free energy / Particle distribution functions / Biomolecular interactions / hydrophobicity mixtures / molecular biophysics / Molecular dynamics method / organic compounds / polarisability / solvation / solvents (industrial) / thermodynamics / 0306 Physical Chemistry (incl. Structural) / 02 Physical Sciences / 03 Chemical Sciences / 09 Engineering

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