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Relative Solvation Free Energies Calculated Using Explicit Solvent

✍ Scribed by Atul Agarwal; Frank K. Brown; M. Rami Reddy


Publisher
John Wiley and Sons
Year
2003
Weight
57 KB
Volume
34
Category
Article
ISSN
0931-7597

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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