𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Calculation of Solvation Free Energies of Charged Solutes Using Mixed Cluster/Continuum Models

✍ Scribed by Bryantsev, Vyacheslav S.; Diallo, Mamadou S.; Goddard III, William A.


Book ID
111943152
Publisher
American Chemical Society
Year
2008
Tongue
English
Weight
693 KB
Volume
112
Category
Article
ISSN
0022-3654

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


Continuum and discrete calculation of fr
✍ 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

Calculation of solvation free energy usi
✍ Kinoshita, Masahiro; Okamoto, Yuko; Hirata, Fumio πŸ“‚ Article πŸ“… 1998 πŸ› John Wiley and Sons 🌐 English βš– 252 KB πŸ‘ 1 views

We developed a robust, highly efficient algorithm for solving the Ε½ . full reference interaction site model RISM equations for salt solutions near a solute molecule with many atomic sites. It was obtained as an extension of our previously reported algorithm for pure water near the solute molecule. T

Solvation free energies calculated using
✍ Reddy, M. Rami; Erion, Mark D.; Agarwal, Atul; Viswanadhan, Vellarkad N.; McDona πŸ“‚ Article πŸ“… 1998 πŸ› John Wiley and Sons 🌐 English βš– 236 KB

The sensitivity of aqueous solvation free energies SFEs , estimated using the GBrSA continuum solvent model, on charge sets, protocols, and force fields, was studied. Simple energy calculations using the GBrSA solvent model were performed on 11 monofunctional organic compounds. Results indicate that

New approach to free energy of solvation
✍ 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