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Atomic Level Anisotropy in the Electrostatic Modeling of Lone Pairs for a Polarizable Force Field Based on the Classical Drude Oscillator

✍ Scribed by Harder, Edward; Anisimov, Victor M.; Vorobyov, Igor V.; Lopes, Pedro E. M.; Noskov, Sergei Y.; MacKerell, Alexander D.; Roux, Benoît

Book ID
120500392
Publisher
American Chemical Society
Year
2006
Tongue
English
Weight
380 KB
Volume
2
Category
Article
ISSN
1549-9618

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✍ Xiao Zhu; Alexander D. Mackerell Jr. 📂 Article 📅 2010 🏛 John Wiley and Sons 🌐 English ⚖ 321 KB

## Abstract Condensed‐phase computational studies of molecules using molecular mechanics approaches require the use of force fields to describe the energetics of the systems as a function of structure. The advantage of polarizable force fields over nonpolarizable (or additive) models lies in their