Insights into the effect of distal histidine and water hydrogen bonding on NO ligation to ferrous and ferric heme: a DFT study

por Fateminasab, Fatemeh, de la Lande, Aurelien, Omidyan, Reza
Publicado 2022

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

por Wu, Xiaojing, Hénin, Jérôme, Baciou, Laura, Baaden, Marc, Cailliez, Fabien, de la Lande, Aurélien
Publicado 2021

Gating the electron transfer at a monocopper centre through the supramolecular coordination of water molecules within a protein chamber mimic

por Le Poul, Nicolas, Colasson, Benoit, Thiabaud, Grégory, Dit Fouque, Dany Jeanne, Iacobucci, Claudio, Memboeuf, Antony, Douziech, Bénédicte, Řezáč, Jan, Prangé, Thierry, de la Lande, Aurélien, Reinaud, Olivia, Le Mest, Yves
Publicado 2018

QM/MM Calculations with deMon2k

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

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

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