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

The polarizable empirical CHARMM force field based on the classical Drude oscillator has been extended to the aromatic compounds benzene and toluene. Parameters were optimized for benzene and then transferred directly to toluene, with parameters for the methyl moiety of toluene taken from the previo...

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Bibliografiske detaljer
Main Authors: Lopes, Pedro E. M., Lamoureux, Guillaume, Roux, Benoit, MacKerell, Alexander D.
Format: Artigo
Sprog:Inglês
Udgivet: 2007
Fag:
Online adgang:https://ncbi.nlm.nih.gov/pmc/articles/PMC2519011/
https://ncbi.nlm.nih.gov/pubmed/17388420
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp0663614
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