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Free energy of charges in solvated proteins: microscopic calculations using a reversible charging process

โœ Scribed by Warshel, A.; Sussman, F.; King, G.

Book ID
126823005
Publisher
American Chemical Society
Year
1986
Tongue
English
Weight
615 KB
Volume
25
Category
Article
ISSN
0006-2960

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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