molecular simulation

molecular simulation

[mə¦lek·yə·lər ‚sim·yə′lā·shən]
(chemistry)
Computational techniques for predicting many useful functional properties of chemicals and materials, including thermodynamic properties, thermochemical properties, spectroscopic properties, mechanical properties, transport properties, and morphological information.
References in periodicals archive ?
The UC Riverside researchers enlisted the research team at Oak Ridge National Laboratory's Center of Molecular Biophysics, led by Jeremy Smith, to help construct a 1.5 million atom molecular simulation to reveal how the co-solvent pair consisting of tetrahydrofuran, or THF, and water are particularly effective at altering the interactions between lignin and cellulose, helping to drive multiple key mechanisms responsible for breaking down biomass.
Molecular simulation of protein-ligand complexes was also used to understand how structural modifications might modify a ligand's activity profile.
and Fujitsu Limited today announced the development of molecular simulation technology for drug discovery that can accurately estimate binding affinity, which represents the degree to which proteins that can cause diseases (target proteins) bind to chemical substances that could become candidate drugs.
Molecular simulation was performed using the module "CASTEP" of Materials Studio 6.0 software to investigate the sorption sites of C4mimCl on Mt.
With the development of molecular simulation technology, more accurate asphalt binder models were established.
Xu, "Simulation study of interaction mechanism between peptide and asymmetric membrane," Molecular Simulation, vol.
NREL's National Center for Photovoltaics has research capabilities in organic photovoltaic (OPV) cells, transparent conducting oxides, combinatorial methods, molecular simulation methods, and atmospheric processing, the lab description says.
Lindahl, "GRGMACS 4: algorithms for highly efficient, load-balanced, and scalable molecular simulation," Journal of Chemical Theory and Computation, vol.
A critical review of the literature reveals that majority of the molecular simulation studies of alkane viscosity use various United Atom (UA) models which typically underestimate viscosity by 20% to 80% [1].
Zhong, Molecular Simulation Study of Separation of CO2 from Alkanes Using Metal-Organic Frameworks, J.
Nanotechnology and molecular simulation. Molecular Simulation 2011; 37: 647.
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