ONIOM calculations

2020 ◽  
Author(s):  
G. Frenking
Keyword(s):  
Oniom Calculations

scholarly journals A DFT and ONIOM study of C–H hydroxylation catalyzed by nitrobenzene 1,2-dioxygenase

2014 ◽  
Vol 16 (27) ◽  
pp. 13889-13899 ◽  
Author(s):  
Inacrist Geronimo ◽  
Piotr Paneth
Keyword(s):  
Oniom Calculations

The DFT and ONIOM calculations show that C–H hydroxylation by nitrobenzene 1,2-dioxygenase proceeds through a HO–FeVO intermediate.

ONIOM calculations on serotonin degradation by monoamine oxidase B: insight into the oxidation mechanism and covalent reversible inhibition

2016 ◽  
Vol 14 (39) ◽  
pp. 9239-9252 ◽  
Author(s):  
Kubra Cakir ◽  
Safiye Sag Erdem ◽  
Vildan Enisoglu Atalay
Keyword(s):  
Monoamine Oxidase ◽  
Oxidation Mechanism ◽  
Monoamine Oxidase B ◽  
Reversible Inhibition ◽  
Covalent Inhibition ◽  
Hybrid Mechanism ◽  
Reversible Covalent ◽  
Insight Into ◽  
Oniom Calculations

We propose a hybrid mechanism for MAO where the formation of FAD-N5-ylide causes a reversible covalent inhibition, which can be modulated for designing superior therapeutics.

Key role of hydrazine to the interaction between oxaloacetic against phosphoenolpyruvic carboxykinase (PEPCK): ONIOM calculations

2013 ◽  
Vol 19 (8) ◽  
pp. 3165-3174 ◽  
Author(s):  
Pongthep Prajongtat ◽  
Darinee Sae-Tang Phromyothin ◽  
Supa Hannongbua
Keyword(s):  
Oniom Calculations

Optical properties of the dibenzothiazolylphenol molecular crystals through ONIOM calculations: the effect of the electrostatic embedding scheme

2016 ◽  
Vol 135 (4) ◽  
Author(s):  
Davide Presti ◽  
Alfonso Pedone ◽  
Ilaria Ciofini ◽  
Frédéric Labat ◽  
Maria Cristina Menziani ◽  
...  
Keyword(s):  
Optical Properties ◽  
Molecular Crystals ◽  
Electrostatic Embedding ◽  
Oniom Calculations

A theoretical study of functionalized single-wall carbon nanotubes: ONIOM calculations

2004 ◽  
Vol 392 (1-3) ◽  
pp. 176-180 ◽  
Author(s):  
Tapas Kar ◽  
Brahim Akdim ◽  
Xiaofeng Duan ◽  
Ruth Pachter
Keyword(s):  
Carbon Nanotubes ◽  
Theoretical Study ◽  
Single Wall Carbon Nanotubes ◽  
Single Wall Carbon ◽  
Oniom Calculations
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