Comparing and combining implicit ligand sampling with multiple steered molecular dynamics to study ligand migration processes in heme proteins

Copyright © 2011 Wiley Periodicals, Inc.

Détails bibliographiques
Publié dans:Journal of computational chemistry. - 1984. - 32(2011), 10 vom: 30. Juli, Seite 2219-31
Auteur principal: Forti, Flavio (Auteur)
Autres auteurs: Boechi, Leonardo, Estrin, Dario A, Marti, Marcelo A
Format: Article en ligne
Langue:English
Publié: 2011
Accès à la collection:Journal of computational chemistry
Sujets:Journal Article Research Support, Non-U.S. Gov't AMBER CO ILS MD MSMD NO O2 cavities plus... docking sites free energy profile implicit ligand sampling ligand migration molecular dynamics multiple steered molecular dynamics nitrophorin proteins truncated haemoglobin tunnels xenon sites Hemeproteins Ligands Nitric Oxide 31C4KY9ESH Carbon Monoxide 7U1EE4V452 Oxygen S88TT14065