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ChemInform Abstract: Free Energies of Hydration for Organic Molecules from Monte Carlo Simulations

โœ Scribed by W. L. JORGENSEN; J. TIRADO-RIVES

Book ID
112033528
Publisher
John Wiley and Sons
Year
2010
Weight
24 KB
Volume
27
Category
Article
ISSN
0931-7597

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## Abstract Absolute free energies of hydration have been computed for 13 diverse organic molecules using partial charges derived from __ab initio__ 6โ€31G\* wave functions. Both Mulliken charges and charges fit to the electrostatic potential surface (EPS) were considered in conjunction with OPLS Le