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Polarizable Empirical Force Field for Halogen-containing Compounds Based on the Classical Drude Oscillator

The quality of the force field is crucial to ensure the accuracy of simulations used in molecular modeling, including computer-aided drug design (CADD). To perform more accurate modeling and simulations of halogenated molecules, in this study the polarizable force field based on the classical Drude...

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Bibliografiska uppgifter
I publikationen:J Chem Theory Comput
Huvudupphovsmän: Lin, Fang-Yu, MacKerell, Alexander D.
Materialtyp: Artigo
Språk:Inglês
Publicerad: 2018
Ämnen:
Länkar:https://ncbi.nlm.nih.gov/pmc/articles/PMC5811359/
https://ncbi.nlm.nih.gov/pubmed/29357257
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.7b01086
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