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Continuum solvation models: Dissecting the free energy of solvation

✍ Scribed by Javier Luque, F.; Curutchet, C.; Mu�oz-Muriedas, J.; Bidon-Chanal, A.; Soteras, I.; Morreale, A.; Gelp�, J. L.; Orozco, Modesto

Book ID
120185601
Publisher
Royal Society of Chemistry
Year
2003
Tongue
English
Weight
185 KB
Volume
5
Category
Article
ISSN
1463-9076

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📜 SIMILAR VOLUMES

New approach to free energy of solvation
New approach to free energy of solvation applying continuum models to molecular dynamics simulation
✍ Paulo F. B. Gonçalves; Hubert Stassen 📂 Article 📅 2002 🏛 John Wiley and Sons 🌐 English ⚖ 244 KB

## Abstract A new approach to the calculation of the free energy of solvation from trajectories obtained by molecular dynamics simulation is presented. The free energy of solvation is computed as the sum of three contributions originated at the cavitation of the solute by the solvent, the solute‐so