Mechanistic Insights on Heme-to-Heme Transmembrane Electron Transfer Within NADPH Oxydases From Atomistic Simulations

by Xiaojing Wu, Xiaojing Wu, Jérôme Hénin, Jérôme Hénin, Laura Baciou, Marc Baaden, Marc Baaden, Fabien Cailliez, Aurélien de la Lande
Published 2021-05-01

QM/MM Calculations with deMon2k

by Dennis R. Salahub, Sergei Yu. Noskov, Bogdan Lev, Rui Zhang, Van Ngo, Annick Goursot, Patrizia Calaminici, Andreas M. Köster, Aurelio Alvarez-Ibarra, Daniel Mejía-Rodríguez, Jan Řezáč, Fabien Cailliez, Aurélien de la Lande
Published 2015-03-01

Molecular Simulations with in-deMon2k QM/MM, a Tutorial-Review

by Aurélien de la Lande, Aurelio Alvarez-Ibarra, Karim Hasnaoui, Fabien Cailliez, Xiaojing Wu, Tzonka Mineva, Jérôme Cuny, Patrizia Calaminici, Luis López-Sosa, Gerald Geudtner, Isabelle Navizet, Cristina Garcia Iriepa, Dennis R. Salahub, Andreas M. Köster
Published 2019-04-01