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Performance of Protein-Ligand Force Fields for the Flavodoxin - Flavin Mononucleotide System

The ability to accurately perform molecular dynamics and free energy perturbation calculations for protein-ligand systems is of broad interest to the biophysical and pharmaceutical sciences. In this work, several popular force fields are evaluated for reproducing experimental properties of the flavo...

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Publicat a:J Phys Chem Lett
Autors principals: Robertson, Michael J., Tirado-Rives, Julian, Jorgensen, William L.
Format: Artigo
Idioma:Inglês
Publicat: 2016
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Accés en línia:https://ncbi.nlm.nih.gov/pmc/articles/PMC5813475/
https://ncbi.nlm.nih.gov/pubmed/27441982
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpclett.6b01229
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