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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...

Disgrifiad llawn

Wedi'i Gadw mewn:
Manylion Llyfryddiaeth
Cyhoeddwyd yn:J Chem Theory Comput
Prif Awduron: Lin, Fang-Yu, MacKerell, Alexander D.
Fformat: Artigo
Iaith:Inglês
Cyhoeddwyd: 2018
Pynciau:
Mynediad Ar-lein: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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