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.
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.
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
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% .
Valeriani, 2013: Homogeneous ice nucleation at moderate supercooling from molecular simulation
Zhong, Molecular Simulation
Study of Separation of CO2 from Alkanes Using Metal-Organic Frameworks, J.
Nanotechnology and molecular simulation
. Molecular Simulation
2011; 37: 647.