scholarly journals Empirical valence bond simulations of the hydride transfer step in the monoamine oxidase B catalyzed metabolism of dopamine

2014 ◽  
Vol 82 (12) ◽  
pp. 3347-3355 ◽  
Author(s):  
Matej Repič ◽  
Robert Vianello ◽  
Miha Purg ◽  
Fernanda Duarte ◽  
Paul Bauer ◽  
...  
Keyword(s):  
Monoamine Oxidase ◽  
Valence Bond ◽  
Hydride Transfer ◽  
Monoamine Oxidase B ◽  
Empirical Valence Bond ◽  
Transfer Step

scholarly journals Empirical Valence Bond Simulations Suggest a Direct Hydride Transfer Mechanism for Human Diamine Oxidase

ACS Omega ◽  
2018 ◽  
Vol 3 (4) ◽  
pp. 3665-3674 ◽  
Author(s):  
Aleksandra Maršavelski ◽  
Dušan Petrović ◽  
Paul Bauer ◽  
Robert Vianello ◽  
Shina Caroline Lynn Kamerlin
Keyword(s):  
Diamine Oxidase ◽  
Valence Bond ◽  
Hydride Transfer ◽  
Transfer Mechanism ◽  
Empirical Valence Bond ◽  
Human Diamine Oxidase

scholarly journals How Monoamine Oxidase A Decomposes Serotonin: An Empirical Valence Bond Simulation of the Reactive Step

2020 ◽  
Vol 124 (38) ◽  
pp. 8259-8265
Author(s):  
Alja Prah ◽  
Miha Purg ◽  
Jernej Stare ◽  
Robert Vianello ◽  
Janez Mavri
Keyword(s):  
Monoamine Oxidase ◽  
Valence Bond ◽  
Monoamine Oxidase A ◽  
Empirical Valence Bond

Ligand-Based Virtual Screening Using Tailored Ensembles: A Prioritization Tool for Dual A2A Adenosine Receptor Antagonists / Monoamine Oxidase B Inhibitors

2016 ◽  
Vol 22 (21) ◽  
pp. 3082-3096 ◽  
Author(s):  
Aliuska Morales Helguera ◽  
Yunierkis Perez-Castillo ◽  
M. Natália D.S. Cordeiro ◽  
Eduardo Tejera ◽  
César Paz-y-Miño ◽  
...  
Keyword(s):  
Virtual Screening ◽  
Monoamine Oxidase ◽  
Adenosine Receptor ◽  
Monoamine Oxidase B ◽  
Receptor Antagonists ◽  
A2a Adenosine Receptor
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