Ligand-to-metal charge-transfer dynamics in a blue copper protein plastocyanin: a molecular dynamics study

Article Abstract:

Molecular dynamics (MD) simulation is used for studying the equilibrium and nonequilibrium dynamics of the blue copper protein plastocyanin in an oxidized state. The studies have shown that the relaxation from the ligand-to-metal charge-transfer (MNCT) state has occurred though ballistic and coherent potential crossings, followed by thermally activation random transitions.

Observations, Chemical equilibrium, Charge transfer, Ligands, Ligands (Chemistry), Chemical properties

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Fluctuating charge study of polarization effects in chlorinated organic liquids

Article Abstract:

Dynamic properties and the possible influence of polarization at different temperature are performed for the methylchloromethane family of organic liquids is studied. The result reveals that the inclusion of polarization does not affect structure and slightly slows down the dynamics at all temperatures.

Structure, Methyl groups, Methyl group, Liquid methane

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Reaction rate theory approach to thermodynamic state dependence of hydration shell exchange for Li(super +) (Aq)

Article Abstract:

Hydration shell exchange can be analyzed using reaction rate perspective. The present system overestimates the rate constant by approximately a factor of 2.

All Other Basic Inorganic Chemical Manufacturing, Industrial inorganic chemicals, not elsewhere classified, Lithium Compounds, Chemistry, Analytic, Analytical chemistry, Thermodynamics

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