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Continuum electrostatics and hydration phenomena

✍ Scribed by Alexander A. Rashin

Book ID
104582426
Publisher
John Wiley and Sons
Year
1988
Tongue
English
Weight
779 KB
Volume
34
Category
Article
ISSN
0020-7608

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πŸ“œ SIMILAR VOLUMES

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

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Multipole electrostatics in hydration free energy calculations
✍ Yue Shi; Chuanjie Wu; Jay W. Ponder; Pengyu Ren πŸ“‚ Article πŸ“… 2010 πŸ› John Wiley and Sons 🌐 English βš– 241 KB

## Abstract Hydration free energy (HFE) is generally used for evaluating molecular solubility, which is an important property for pharmaceutical and chemical engineering processes. Accurately predicting HFE is also recognized as one fundamental capability of molecular mechanics force field. Here, w