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...

Descripción completa

Guardado en:
Detalles Bibliográficos
Publicado en:J Chem Theory Comput
Autores principales: 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
Formato: Artigo
Lenguaje:Inglês
Publicado: 2020
Materias:
Article
Acceso en línea: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
Etiquetas: Agregar Etiqueta
Sin Etiquetas, Sea el primero en etiquetar este registro!

Ejemplares similares