Detalhe da pesquisa
1.
CO Oxidation Mechanism of Silver-Substituted Mo/Cu CO-Dehydrogenase - Analogies and Differences to the Native Enzyme.
Chemphyschem
; : e202400293, 2024 Apr 17.
Artigo
Inglês
| MEDLINE | ID: mdl-38631392
2.
H2 formation from the E2-E4 states of nitrogenase.
Phys Chem Chem Phys
; 26(2): 1364-1375, 2024 Jan 03.
Artigo
Inglês
| MEDLINE | ID: mdl-38108422
3.
Scalar Relativistic All-Electron and Pseudopotential Ab Initio Study of a Minimal Nitrogenase [Fe(SH)4H]- Model Employing Coupled-Cluster and Auxiliary-Field Quantum Monte Carlo Many-Body Methods.
J Phys Chem A
; 128(7): 1358-1374, 2024 Feb 22.
Artigo
Inglês
| MEDLINE | ID: mdl-38324717
4.
Histidine oxidation in lytic polysaccharide monooxygenase.
J Biol Inorg Chem
; 28(3): 317-328, 2023 04.
Artigo
Inglês
| MEDLINE | ID: mdl-36828975
5.
Protonation of Homocitrate and the E1 State of Fe-Nitrogenase Studied by QM/MM Calculations.
Inorg Chem
; 62(48): 19433-19445, 2023 Dec 04.
Artigo
Inglês
| MEDLINE | ID: mdl-37987624
6.
A computational study of the reaction mechanism and stereospecificity of dihydropyrimidinase.
Phys Chem Chem Phys
; 25(12): 8767-8778, 2023 Mar 22.
Artigo
Inglês
| MEDLINE | ID: mdl-36912034
7.
Multireference Protonation Energetics of a Dimeric Model of Nitrogenase Iron-Sulfur Clusters.
J Phys Chem A
; 127(47): 9974-9984, 2023 Nov 30.
Artigo
Inglês
| MEDLINE | ID: mdl-37967028
8.
Assessment of DFT functionals for a minimal nitrogenase [Fe(SH)4H]- model employing state-of-the-art ab initio methods.
J Chem Phys
; 159(4)2023 Jul 28.
Artigo
Inglês
| MEDLINE | ID: mdl-37486046
9.
Thermodynamically Favourable States in the Reaction of Nitrogenase without Dissociation of any Sulfide Ligand.
Chemistry
; 28(14): e202103933, 2022 Mar 07.
Artigo
Inglês
| MEDLINE | ID: mdl-35006641
10.
Can Water Act as a Nucleophile in CO Oxidation Catalysed by Mo/Cu CO-Dehydrogenase? Answers from Theory.
Chemphyschem
; 23(8): e202200053, 2022 04 20.
Artigo
Inglês
| MEDLINE | ID: mdl-35170169
11.
QM/MM Study of Partial Dissociation of S2B for the E2 Intermediate of Nitrogenase.
Inorg Chem
; 61(45): 18067-18076, 2022 Nov 14.
Artigo
Inglês
| MEDLINE | ID: mdl-36306385
12.
Benchmark Study of Redox Potential Calculations for Iron-Sulfur Clusters in Proteins.
Inorg Chem
; 61(16): 5991-6007, 2022 Apr 25.
Artigo
Inglês
| MEDLINE | ID: mdl-35403427
13.
How general is the effect of the bulkiness of organic ligands on the basicity of metal-organic catalysts? H2-evolving Mo oxides/sulphides as case studies.
Phys Chem Chem Phys
; 24(48): 29471-29479, 2022 Dec 14.
Artigo
Inglês
| MEDLINE | ID: mdl-36437742
14.
Quantum Mechanical Calculations of Redox Potentials of the Metal Clusters in Nitrogenase.
Molecules
; 28(1)2022 Dec 21.
Artigo
Inglês
| MEDLINE | ID: mdl-36615260
15.
Proton Transfer Pathways in Nitrogenase with and without Dissociated S2B.
Angew Chem Int Ed Engl
; 61(39): e202208544, 2022 09 26.
Artigo
Inglês
| MEDLINE | ID: mdl-35920055
16.
Critical evaluation of a crystal structure of nitrogenase with bound N2 ligands.
J Biol Inorg Chem
; 26(2-3): 341-353, 2021 05.
Artigo
Inglês
| MEDLINE | ID: mdl-33713183
17.
Two-Substrate Glyoxalase I Mechanism: A Quantum Mechanics/Molecular Mechanics Study.
Inorg Chem
; 60(1): 303-314, 2021 Jan 04.
Artigo
Inglês
| MEDLINE | ID: mdl-33315368
18.
N2H2 binding to the nitrogenase FeMo cluster studied by QM/MM methods.
J Biol Inorg Chem
; 25(3): 521-540, 2020 05.
Artigo
Inglês
| MEDLINE | ID: mdl-32266560
19.
Does the crystal structure of vanadium nitrogenase contain a reaction intermediate? Evidence from quantum refinement.
J Biol Inorg Chem
; 25(6): 847-861, 2020 09.
Artigo
Inglês
| MEDLINE | ID: mdl-32856107
20.
Quantum Mechanics/Molecular Mechanics Study of the Reaction Mechanism of Glyoxalase I.
Inorg Chem
; 59(4): 2594-2603, 2020 Feb 17.
Artigo
Inglês
| MEDLINE | ID: mdl-32011880