Development of a Polarizable Force Field for Macromolecules Based on the Classical Drude Oscillator
✍ Scribed by Lopes, Pedro E.M.; Huang, Jing; Shim, Jihyun; Luo, Yun; Li, Hui; Savelyev, Alexey; Patel, Dhilon; He, Xibing; Roux, Benoît; MacKerell, Alexander D.
- Book ID
- 123093669
- Publisher
- Biophysical Society
- Year
- 2014
- Tongue
- English
- Weight
- 40 KB
- Volume
- 106
- Category
- Article
- ISSN
- 0006-3495
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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
## 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