Polarizable Empirical Force Field for Alkanes Based on the Classical Drude Oscillator Model
โ Scribed by Vorobyov, Igor V.; Anisimov, Victor M.; MacKerell, Alexander D.
- Book ID
- 121220729
- Publisher
- American Chemical Society
- Year
- 2005
- Tongue
- English
- Weight
- 142 KB
- Volume
- 109
- Category
- Article
- ISSN
- 0022-3654
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๐ SIMILAR VOLUMES
## Abstract Condensedโphase 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
## Abstract The polarizable empirical CHARMM force field based on the classical Drude oscillator has been extended to the nitrogenโcontaining heteroaromatic compounds pyridine, pyrimidine, pyrrole, imidazole, indole, and purine. Initial parameters for the sixโmembered rings were based on benzene wi