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Semiclassical-Continuum Approach to the Electrostatic Free Energy of Solvation

✍ Scribed by Luque, F. J.; Orozco, M.

Book ID
126774956
Publisher
American Chemical Society
Year
1997
Tongue
English
Weight
270 KB
Volume
101
Category
Article
ISSN
0022-3654

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πŸ“œ 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. GonΓ§alves; Hubert Stassen πŸ“‚ Article πŸ“… 2002 πŸ› John Wiley and Sons 🌐 English βš– 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