Relative Contribution of Combined Kinetic and Exchange Energy Terms vs the Electronic Component of Molecular Electrostatic Potential in Hardness Potential Derivatives

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 📂 Article 📅 1991 🏛 John Wiley and Sons 🌐 English ⚖ 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