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

The effect of distal histidine on ligation of NO to ferrous and ferric-heme, has been investigated with the high-level density functional theoretical (DFT) method. It has been predicted that the distal histidine significantly stabilizes the interaction of NO ferrous-heme (by −2.70 kcal mol −1 ). Als...

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Veröffentlicht in:	RSC advances 2022-02, Vol.12 (8), p.473-4713
Hauptverfasser:	Fateminasab, Fatemeh, Lande, Aurelien de la, Omidyan, Reza
Format:	Artikel
Sprache:	eng
Schlagworte:	Bonding strength Chemical Sciences Chemistry Density functional theory Histidine Hydrogen bonding or physical chemistry Theoretical and
Online-Zugang:	Volltext
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