𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Calculation of the potential of mean force for chloride-argon and sodium-argon pairs in water

✍ Scribed by M.-P. Gaigeot; D. Borgis; A. Staib


Publisher
Elsevier Science
Year
2000
Tongue
English
Weight
418 KB
Volume
84
Category
Article
ISSN
0167-7322

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


Methodology for the Calculation of the P
✍ Aziz Ghoufi; Pierre Archirel; Jean-Pierre Morel; Nicole Morel-Desrosiers; Anne B πŸ“‚ Article πŸ“… 2007 πŸ› John Wiley and Sons 🌐 English βš– 252 KB

## Abstract We report potential of mean force (PMF) calculations on the interaction between the p‐sulfonatocalix[4]arene and a monovalent cation (Cs^+^). It has been recently shown from microcalorimetry and ^133^Cs NMR experiments that the association with Cs^+^ is governed by favourable cation–__Ο€

Potential of mean force calculation of s
✍ Fukunishi, Yoshifumi; Suzuki, Makoto πŸ“‚ Article πŸ“… 1997 πŸ› John Wiley and Sons 🌐 English βš– 228 KB πŸ‘ 2 views

We propose an empirical method for evaluating the potential of Ε½ . mean force pmf of solute molecules in water by modifying the solvent-Ε½ . accessible surface SAS method described by Eisenberg et al. We re-evaluated the SAS energy for each united atom composing the solute. We took into account the e

Effects of the cutoff center on the mean
✍ Razif R. Gabdoulline; Chong Zheng πŸ“‚ Article πŸ“… 1995 πŸ› John Wiley and Sons 🌐 English βš– 455 KB πŸ‘ 1 views

Molecular dynamics simulations of extended simple point charge (SPC/E) water have been performed to study the effects of the truncation of long-range interactions on some calculated bulk properties of the liquid. The mean potential calculated in liquid water is sensitive to the choice of the cutoff

Implementation of an adaptive umbrella s
✍ Ramkumar Rajamani; Kevin J. Naidoo; Jiali Gao πŸ“‚ Article πŸ“… 2003 πŸ› John Wiley and Sons 🌐 English βš– 120 KB

## Abstract We describe the implementation of an adaptive umbrella sampling method, making use of the weighted histogram analysis method, for computing multidimensional potential of mean force for chemical reaction in solution. The approach is illustrated by investigating the effect of aqueous solu