𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Polarizable Empirical Force Field for the Primary and Secondary Alcohol Series Based on the Classical Drude Model

✍ Scribed by Anisimov, Victor M.; Vorobyov, Igor V.; Roux, Benoît; MacKerell, Alexander D.

Book ID
120006139
Publisher
American Chemical Society
Year
2007
Tongue
English
Weight
275 KB
Volume
3
Category
Article
ISSN
1549-9618

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Polarizable empirical force field for su
Polarizable empirical force field for sulfur-containing compounds based on the classical Drude oscillator model
✍ 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

Polarizable empirical force field for ni
Polarizable empirical force field for nitrogen-containing heteroaromatic compounds based on the classical Drude oscillator
✍ Pedro E. M. Lopes; Guillaume Lamoureux; Alexander D. Mackerell Jr. 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 636 KB

## Abstract The polarizable empirical CHARMM force field based on the classical Drude oscillator has been extended to the nitrogen‐containing heteroaromatic compounds pyridine, pyrimidine, pyrrole, imidazole, indole, and purine. Initial parameters for the six‐membered rings were based on benzene wi