Multidimensional redox potential/pKa coupling in multicopper oxidases from molecular dynamics: implications for the proton transfer mechanism

2021 ◽  
Author(s):  
Anderson Aparecido Espirito Santo ◽  
Vitor Hugo Rangel Lazaroti ◽  
Gustavo Troiano Feliciano
Keyword(s):  
Molecular Dynamics ◽  
Proton Transfer ◽  
Redox Potential ◽  
Transfer Mechanism ◽  
Multicopper Oxidases ◽  
Bilirubin Oxidases

Bilirubin oxidases (BOD) are metalloenzymes that catalyze the conversion of O2and bilirubin to biliverdin and water in the metabolism of chlorophyll and porphyrin. In this work we have used the...

First-principles molecular dynamics study of proton transfer mechanism in bovine cytochromecoxidase

2007 ◽  
Vol 19 (36) ◽  
pp. 365220 ◽  
Author(s):  
Katsumasa Kamiya ◽  
Mauro Boero ◽  
Masaru Tateno ◽  
Kenji Shiraishi ◽  
Atsushi Oshiyama
Keyword(s):  
Molecular Dynamics ◽  
Proton Transfer ◽  
First Principles ◽  
Transfer Mechanism ◽  
First Principles Molecular Dynamics

On the proton transfer mechanism in ammonia-bridged 7-hydroxyquinoline: a TDDFT molecular dynamics study

2009 ◽  
Vol 11 (22) ◽  
pp. 4549 ◽  
Author(s):  
Matteo Guglielmi ◽  
Ivano Tavernelli ◽  
Ursula Rothlisberger
Keyword(s):  
Molecular Dynamics ◽  
Proton Transfer ◽  
Transfer Mechanism

Atomic Crystal and Molecular Dynamics Simulation Structures of Human Carbonic Anhydrase II:  Insights into the Proton Transfer Mechanism†,‡

Biochemistry ◽  
2007 ◽  
Vol 46 (11) ◽  
pp. 2930-2937 ◽  
Author(s):  
S. Zoë Fisher ◽  
C. Mark Maupin ◽  
Monika Budayova-Spano ◽  
Lakshmanan Govindasamy ◽  
Chingkuang Tu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Carbonic Anhydrase ◽  
Proton Transfer ◽  
Transfer Mechanism ◽  
Dynamics Simulation ◽  
Carbonic Anhydrase Ii ◽  
Human Carbonic Anhydrase ◽  
Atomic Crystal

The Role of Conserved Residues in the DEDDh Motif: the Proton-Transfer Mechanism of HIV-1 RNase H

ACS Catalysis ◽  
2021 ◽  
pp. 7915-7927
Author(s):  
Simon L. Dürr ◽  
Olga Bohuszewicz ◽  
Dénes Berta ◽  
Reynier Suardiaz ◽  
Pablo G. Jambrina ◽  
...  
Keyword(s):  
Proton Transfer ◽  
Rnase H ◽  
Transfer Mechanism ◽  
Conserved Residues ◽  
Hiv 1
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