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Restoring Charge Asymmetry in Continuum Electrostatics Calculations of Hydration Free Energies

โœ Scribed by Purisima, Enrico O.; Sulea, Traian


Book ID
127198679
Publisher
American Chemical Society
Year
2009
Tongue
English
Weight
531 KB
Volume
113
Category
Article
ISSN
0022-3654

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## Abstract Hydration free energy (HFE) is generally used for evaluating molecular solubility, which is an important property for pharmaceutical and chemical engineering processes. Accurately predicting HFE is also recognized as one fundamental capability of molecular mechanics force field. Here, w

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To determine the reliability of the restrained electrostatic potential ลฝ . derived REPD charge method described in a companion article, the free energies of hydration of 22 simple organic molecules were calculated using free energy perturbations and linear response theory. Of the four charge sets ex