Reconciling NMR Structures of the HIV-1 Nucleocapsid Protein (NCp7) using Extensive Polarizable Force Field Free-Energy Simulations

Using polarizable (AMOEBA) and non-polarizable (CHARMM) force fields, we compare the relative free energy stability of two extreme conformations of the HIV-1 NCp7 nucleocapsid that had been previously experimentally advocated to prevail in solution. Using accelerated sampling techniques, we show tha...

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Udgivet i:J Chem Theory Comput
Main Authors: Khoury, Léa El, Célerse, Frédéric, Lagardère, Louis, Jolly, Luc-Henri, Derat, Etienne, Hobaika, Zeina, Maroun, Richard G., Ren, Pengyu, Bouaziz, Serge, Gresh, Nohad, Piquemal, Jean-Philip
Format: Artigo
Sprog:Inglês
Udgivet: 2020
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Article
Online adgang:https://ncbi.nlm.nih.gov/pmc/articles/PMC7375347/
https://ncbi.nlm.nih.gov/pubmed/32178519
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.9b01204
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