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Dynamical Fluctuating Charge Force Fields: The Aqueous Solvation of Amides

โœ Scribed by Rick, Steven W.; Berne, B. J.

Book ID
127238175
Publisher
American Chemical Society
Year
1996
Tongue
English
Weight
176 KB
Volume
118
Category
Article
ISSN
0002-7863

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Solvation free energies calculated using
Solvation free energies calculated using the GB/SA model: Sensitivity of results on charge sets, protocols, and force fields
โœ Reddy, M. Rami; Erion, Mark D.; Agarwal, Atul; Viswanadhan, Vellarkad N.; McDona ๐Ÿ“‚ Article ๐Ÿ“… 1998 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 236 KB

The sensitivity of aqueous solvation free energies SFEs , estimated using the GBrSA continuum solvent model, on charge sets, protocols, and force fields, was studied. Simple energy calculations using the GBrSA solvent model were performed on 11 monofunctional organic compounds. Results indicate that