✦ LIBER ✦

The use of constraints in the evaluation of molecular strain energies specified by empirical valence-force potentials

✍ Scribed by M.W. Thomas; D. Emerson

Publisher: Elsevier Science
Year: 1973
Tongue: English
Weight: 692 KB
Volume: 16
Category: Article
ISSN: 0022-2860
DOI: 10.1016/0022-2860(73)80114-0

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Evaluation of the drag force by integrat

Evaluation of the drag force by integrating the energy dissipation rate in stokes flow for 2D domains using the FEM

✍ Ram K. Ganesh 📂 Article 📅 1991 🏛 John Wiley and Sons 🌐 English ⚖ 846 KB

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