COMPASS: an ab initio force-field optimized for condensed-phase applications - overview with details on alkane and benzene compounds

Article Abstract:

Force-field development has drawn considerable scientific attention due to its extensive technological applications. Ab initio calculations were performed to validate the application of optimized force fields in condensed-phase materials such as alkane and benzene compounds. The coverage of force field, parametrization procedures, quality of prediction and transferability of parameters were examined. The findings demonstrate that simple functional forms used for nonbond interactions can be applied in basic applications in condensed phases.

Electromagnetic fields, Condensed matter, Benzene, Alkanes

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Energetics of cation radical formation at the proximal active site tryptophan of cytochrome c peroxidase and ascorbate peroxidase

Article Abstract:

Research was conducted to examine the energetics of cation radical formation at the proximal active site tryptophan of cytochrome c peroxidase and ascorbate peroxidase. The protein dipoles Langevin dipoles model is integrated with molecular dynamics to calculate the role of discrete solvation, dynamic motional averaging on the electrostatic potentials and atomic polarizabilities. Results indicate that the cation binding site contributes to, but is not the sole cause of, the different sites of radical stabilization.

Binding sites (Biochemistry), Active sites (Biochemistry), Oxidation-reduction reaction, Oxidation-reduction reactions, Cations, Cytochrome c, Tryptophan, Peroxidase

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Molecular modeling of energetic materials: the parameterization and validation of nitrate esters in the COMPASS force field

Article Abstract:

The condensed-phase optimized molecular potentials for atomistic simulation studies (COMPASS) force field has been extended to include high-energy nitro functional groups. The results of ab initio calculations and empirical fitting of the condensed-phase properties of methyl and ethyl nitrate were combined.

Models, Molecular dynamics, Nitrates

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