Free energy surface, reaction paths, and kinetic isotope effect of short-chain Acyl-CoA dehydrogenase

Article Abstract:

Molecular dynamics umbrella-sampling simulations and ensemble-averaged variational transition state theory with multidimensional tunneling (EA-VTST/MT) is applied to explore the free energy surface, reaction paths, and dideuterium kinetic isotope effect (KIE) of the beta-oxidation of butyryl-coenzyme A by short-chain acyl-CoA dehydrogenase. There is a dip in the free energy profile between the proton-transfer barrier and the hybride-transfer barrier, and this dip may be too small to be observed.

Molecular dynamics, Deuterium, Transition state (Chemistry)

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Aqueous solvation free energies of ions and ion-water clusters based on an accurate value for the absolute aqueous solvation free energy of the proton

Article Abstract:

Thermochemical cycles that involve p[K.sub.a], gas-phase acidities, and aqueous solvation free energies of neutral species and gas-phase clustering free energies are used with the cluster pair approximation to determine the absolute aqueous solvation free energy of the proton. The SM6 continuum solvation model has retained its previously determined high accuracy when it was tested against the same set of ions that was used to develop SM6 model.

United States, Ions, Solvation, Atomic properties

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Predicting adsorption coefficients at air-water interfaces using universal solvation and surface area models

Article Abstract:

The adsorption at air-water interface by vapor-phase molecules is much greater than by air-water partition coefficients, indicating that interface adsorption plays an important role, which can be useful and important for environmental phenomena. It is observed that the solvent descriptors optimized for the SM5.OR-Surf model can be used to make meaningful inferences about the nature of the air-water interface.

Molecules, Universalism

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