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New solvation free energy function comprising intermolecular solvation and intramolecular self-solvation terms

โœ Scribed by Choi, Hwanho; Kang, Hongsuk; Park, Hwangseo


Book ID
120211238
Publisher
BioMed Central
Year
2013
Tongue
English
Weight
923 KB
Volume
5
Category
Article
ISSN
1758-2946

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๐Ÿ“œ SIMILAR VOLUMES


New approach to free energy of solvation
โœ Paulo F. B. Gonรงalves; Hubert Stassen ๐Ÿ“‚ Article ๐Ÿ“… 2002 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 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 soluteโ€so