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Deriving a Polarizable Force Field for Biomolecular Building Blocks with Minimal Empirical Calibration

[Image: see text] Force field parametrization involves a complex set of linked optimization problems, with the goal of describing complex molecular interactions by using simple classical potential-energy functions that model Coulomb interactions, dispersion, and exchange repulsion. These functions c...

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Detalhes bibliográficos
Publicado no:J Phys Chem B
Main Authors: Visscher, Koen M., Geerke, Daan P.
Formato: Artigo
Idioma:Inglês
Publicado em: American Chemical Society 2020
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC7061328/
https://ncbi.nlm.nih.gov/pubmed/32073849
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpcb.9b10903
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