𝔖 Bobbio Scriptorium
✦   LIBER   ✦

On the generalized continuum model of dipolar solvation dynamics

✍ Scribed by Biman Bagchi; Edward W. Castner; Graham R. Fleming

Book ID
107803101
Publisher
Elsevier Science
Year
1989
Tongue
English
Weight
720 KB
Volume
194
Category
Article
ISSN
0022-2860

No coin nor oath required. For personal study only.

πŸ“œ SIMILAR VOLUMES

Solvation in octanol: parametrization of
Solvation in octanol: parametrization of the continuum MST model
✍ Carles Curutchet; Modesto Orozco; F. Javier Luque πŸ“‚ Article πŸ“… 2001 πŸ› John Wiley and Sons 🌐 English βš– 224 KB

## Abstract This study reports the parametrization of the HF/6‐31G(d) version of the MST continuum model for __n__‐octanol. Following our previous studies related to the MST parametrization for water, chloroform, and carbon tetrachloride, a detailed exploration of the definition of the solute/solve

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

On the transferability of hydration-para
On the transferability of hydration-parametrized continuum electrostatics models to solvated binding calculations
✍ Kathryn N. Rankin; Traian Sulea; Enrico O. Purisima πŸ“‚ Article πŸ“… 2003 πŸ› John Wiley and Sons 🌐 English βš– 399 KB

## Abstract Using molecular mechanics force field partial atomic charges, we show the nonuniqueness of the parametrization of continuum electrostatics models with respect to solute atomic radii and interior dielectric constant based on hydration (vacuum‐to‐water transfer) free energy data available