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Molecular Dynamics Potential of Mean Force Calculations: A Study of the Toluene−Ammonium π-Cation Interactions

✍ Scribed by Chipot, Christophe; Maigret, Bernard; Pearlman, David A.; Kollman, Peter A.


Book ID
120186939
Publisher
American Chemical Society
Year
1996
Tongue
English
Weight
201 KB
Volume
118
Category
Article
ISSN
0002-7863

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✍ 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