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Computation of methodology-independent ionic solvation free energies from molecular simulations. I. The electrostatic potential in molecular liquids

✍ Scribed by Kastenholz, M. A.; Hünenberger, Philippe H.


Book ID
121691075
Publisher
American Institute of Physics
Year
2006
Tongue
English
Weight
936 KB
Volume
124
Category
Article
ISSN
0021-9606

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On the use of electrostatic potential de
✍ 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