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Overcoming free energy barriers using unconstrained molecular dynamics simulations

✍ Scribed by Hénin, Jérôme; Chipot, Christophe

Book ID
118119153
Publisher
American Institute of Physics
Year
2004
Tongue
English
Weight
413 KB
Volume
121
Category
Article
ISSN
0021-9606

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📜 SIMILAR VOLUMES

Free energy of solvation from molecular
Free energy of solvation from molecular dynamics simulations for low dielectric solvents
✍ Paulo F. B. Gonçalves; Hubert Stassen 📂 Article 📅 2003 🏛 John Wiley and Sons 🌐 English ⚖ 103 KB

## Abstract Using molecular dynamics simulation, we present new results for the free energy of solvation for solvents with low dielectric constants (CCl~4~, CHCl~3~, benzene). The solvation free energy is computed as the sum of three contributions originated at the cavitation of the solute by the s