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Polarizable Empirical Force Field for Aromatic Compounds Based on the Classical Drude Oscillator

✍ Scribed by Lopes, Pedro E. M.; Lamoureux, Guillaume; Roux, Benoît; MacKerell, Alexander D.

Book ID
126907021
Publisher
American Chemical Society
Year
2007
Tongue
English
Weight
722 KB
Volume
111
Category
Article
ISSN
0022-3654

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## 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

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