Reaction mechanism of NO with hydrolysates of NAMI‐A: an MD simulation by combining the QM/MM(ABEEM) with the MD‐FEP method

Nitrosylation reaction mechanisms of the hydrolysates of NAMI‐A and hydrolysis reactions of ruthenium nitrosyl complexes were investigated in the triplet state and the singlet state. Activation free energies were calculated by combining the QM/MM(ABEEM) method with free energy perturbation theory, a...

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Veröffentlicht in:	Journal of computational chemistry 2019-04, Vol.40 (10), p.1141-1150
Hauptverfasser:	Li, Hui, Wang, Di, Zhao, Xin, Lu, Li‐Nan, Liu, Cui, Gong, Li‐Dong, Zhao, Dong‐Xia, Yang, Zhong‐Zhi
Format:	Artikel
Sprache:	eng
Schlagworte:	Activation energy activation free energy Atomic energy levels Exchanging Free energy hydrolysate Hydrolysates Hydrolysis NAMI‐A nitrosylation Perturbation theory QM/MM(ABEEM) Reaction mechanisms Ruthenium Ruthenium trichloride spin states
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