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On the use of potential derived (PD) atomic charges for the evaluation of solvation free energy

✍ Scribed by Raffaele Montagnani; Jacopo Tomasi

Book ID
113258065
Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
752 KB
Volume
279
Category
Article
ISSN
0166-1280

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On the use of electrostatic potential de
On the use of electrostatic potential derived charges in molecular mechanics force fields. The relative solvation free energy of cis- and trans-N-methyl-acetamide
✍ Piotr Cieplak; Peter Kollman πŸ“‚ Article πŸ“… 1991 πŸ› John Wiley and Sons 🌐 English βš– 472 KB

## Abstract We have carried out free energy perturbation calculations on the relative solvation free energy of __cis__‐ and __trans__‐__N__‐methyl‐acetamide (NMA). Experimentally, the solvation free energy difference has been found to be near zero. Using 6‐31G\* __ab initio__ electrostatic potentia