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Electrostatic contributions to solvation energies: comparison of free energy perturbation and continuum calculations

✍ Scribed by Jean-Charles, Arald; Nicholls, Anthony; Sharp, Kim; Honig, Barry; Tempczyk, Anna; Hendrickson, Thomas F.; Still, W. Clark

Book ID
120308095
Publisher
American Chemical Society
Year
1991
Tongue
English
Weight
269 KB
Volume
113
Category
Article
ISSN
0002-7863

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Continuum and discrete calculation of fr
Continuum and discrete calculation of fractional contributions to solvation free energy
✍ Antonio Morreale; Josep Lluis GelpΓ­; F. Javier Luque; Modesto Orozco πŸ“‚ Article πŸ“… 2003 πŸ› John Wiley and Sons 🌐 English βš– 299 KB

## Abstract Approaches to compute fractional contributions to the solvation free energy are developed in the context of continuum self consistent reaction field calculations (both classical and quantum mechanical), as well as in the framework of discrete molecular dynamics simulations. It is found