Absolute hydration free energy scale for alkali and halide ions established from simulations with a polarizable force field

Article Abstract:

A polarizable potential function for the hydration of alkali and halide ions was developed and characterized using computer simulations based on an atomic model and a potential function incorporating the influence of induced polarization. The analysis of the parameters show that the monohydrate binding energies can be consistent with a unique hydration free energy scale if the computed free energies incorporate the contribution from the air-water electrostatic potential.

Usage, Computer simulation, Computer-generated environments, Binding energy, Hydration (Chemistry)

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Polarizable empirical force for alkanes based on the classical Drude oscillator model

Article Abstract:

Optimization of parameters for alkanes in a polarizable empirical force field based on a classical Drude oscillator is presented. The alkane force field would act as the basis for the aliphatic moieties in an extensive empirical field force for biomolecules that includes the explicit treatment of electronic polarizability.

Instruments to measure electricity, Instrument Manufacturing for Measuring and Testing Electricity and Electrical Signals, Oscillators, Electric properties, Alkanes, Polarization (Electricity), Atomic properties, Oscillators (Electronics)

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Polarizable empirical force field for aromatic compounds based on the classical Drude oscillator

Article Abstract:

A polarizable model of benzene is presented based on the classical Drude oscillator formalism. The model is optimized to reproduce a variety of gas and condensed-phase target data.

Petrochemical Manufacturing, Benzene, Models, Aromatic compounds, Chemical properties, Polarization (Light)

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