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An Optimized Charge Penetration Model for Use with the AMOEBA Force Field

The principal challenge of using classical physics to model biomolecular interactions is capturing the nature of short-range interactions that drive biological processes from nucleic acid base stacking to protein-ligand binding. In particular most classical force fields suffer from an error in their...

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Détails bibliographiques
Publié dans:Phys Chem Chem Phys
Auteurs principaux: Rackers, Joshua A., Wang, Qiantao, Liu, Chengwen, Piquemal, Jean-Philip, Ren, Pengyu, Ponder, Jay W.
Format: Artigo
Langue:Inglês
Publié: 2016
Sujets:
Accès en ligne:https://ncbi.nlm.nih.gov/pmc/articles/PMC5177509/
https://ncbi.nlm.nih.gov/pubmed/27901142
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/c6cp06017j
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