Dynamics of the activated state of NAD-dependent dehydrogenase investigated by a weighted histogram analysis semi-empirical method

The complex interplay of structural dynamics and multi-pathway catalytic activity within a redox enzyme's active site has posed significant challenges for researchers seeking to comprehend the underlying mechanisms. This is especially evident in the case of NAD-dependent alcohol dehydrogenase (...

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Veröffentlicht in:	Catalysis science & technology 2024-07, Vol.14 (13), p.3629-3637
Hauptverfasser:	de Souza, João C. P, Silva, Wanderson O, Freitas, Luis P. M, Colombo, Rafael N. P, Iost, Rodrigo M, Feliciano, Gustavo T, Lima, Fábio H. B, Crespilho, Frank N
Format:	Artikel
Sprache:	eng
Schlagworte:	Acetaldehyde Alcohol dehydrogenase Bifurcations Carbonyl groups Carbonyls Catalytic activity Dehydrogenases Dipole interactions Dynamic structural analysis Electrochemistry Energy of dissociation Ethanol Histograms Hydrogen bonds Kinetics Mass spectrometry Molecular dynamics Nicotinamide adenine dinucleotide Oxidation Potential energy Proteins Reaction kinetics Real time Water chemistry
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