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Polarizable Force Field for DNA Based on the Classical Drude Oscillator: I. Refinement using Quantum Mechanical Base Stacking and Conformational Energetics

Empirical force fields seek to relate the configuration of a set of atoms to its energy, thus yielding the forces governing its dynamics, using classical physics rather than more expensive quantum mechanical calculations that are computationally intractable for large systems. Most force fields used...

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Detalhes bibliográficos
Publicado no:J Chem Theory Comput
Main Authors: Lemkul, Justin A., MacKerell, Alexander D.
Formato: Artigo
Idioma:Inglês
Publicado em: 2017
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC5484419/
https://ncbi.nlm.nih.gov/pubmed/28399366
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.7b00067
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