𝔖 Bobbio Scriptorium
✦   LIBER   ✦

The calculation of the potential of mean force using computer simulations

✍ Scribed by Benoît Roux

Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
624 KB
Volume
91
Category
Article
ISSN
0010-4655

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Statistical thermodynamics of internal r
Statistical thermodynamics of internal rotation in a hindering potential of mean force obtained from computer simulations
✍ Vladimir Hnizdo; Adam Fedorowicz; Harshinder Singh; Eugene Demchuk 📂 Article 📅 2003 🏛 John Wiley and Sons 🌐 English ⚖ 175 KB

## Abstract A method of statistical estimation is applied to the problem of one‐dimensional internal rotation in a hindering potential of mean force. The hindering potential, which may have a completely general shape, is expanded in a Fourier series, the coefficients of which are estimated by fitti

Interionic potentials of mean force for
Interionic potentials of mean force for SrCl2 in polarizable water: A computer simulation study
✍ David E. Smith; Liem X. Dang 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 465 KB

Potentials of mean force ( PMFs) and solvation properties of SKI2 in polarizable water have been studied using molecular dynamics simulations. The PMF between isolated S?' and Cl-ions involves a stable contact ion-pair state with a binding free energy of -1.8 kcal/mol and a dissociation barrier of 3

Methodology for the Calculation of the P
Methodology for the Calculation of the Potential of Mean Force for a Cation–π Complex in Water
✍ Aziz Ghoufi; Pierre Archirel; Jean-Pierre Morel; Nicole Morel-Desrosiers; Anne B 📂 Article 📅 2007 🏛 John Wiley and Sons 🌐 English ⚖ 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–__π