## Abstract We report potential of mean force (PMF) calculations on the interaction between the pβsulfonatocalix[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 cationβ__Ο
Calculation of the potential of mean force for chloride-argon and sodium-argon pairs in water
β 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.
π SIMILAR VOLUMES
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
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
## 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