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- 2024
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Mark
QM/MM study of the catalytic reaction of aphid myrosinase
(
- Contribution to journal › Article
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Mark
QM/MM Studies of Nitrogenase
2024)(
- Thesis › Doctoral thesis (compilation)
- 2023
-
Mark
Computational Studies of Metalloenzymes
2023)(
- Thesis › Doctoral thesis (compilation)
-
Mark
Histidine oxidation in lytic polysaccharide monooxygenase
(
- Contribution to journal › Article
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Mark
N2 binding to the E0–E4 states of nitrogenase
(
- Contribution to journal › Article
- 2022
-
Mark
Thermodynamically Favourable States in the Reaction of Nitrogenase without Dissociation of any Sulfide Ligand
(
- Contribution to journal › Article
-
Mark
Can Water Act as a Nucleophile in CO Oxidation Catalysed by Mo/Cu CO-Dehydrogenase? Answers from Theory
(
- Contribution to journal › Article
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Mark
Unraveling the Reaction Mechanism of Mo/Cu CO Dehydrogenase Using QM/MM Calculations
(
- Contribution to journal › Article
-
Mark
QM/MM Study of Partial Dissociation of S2B for the E2 Intermediate of Nitrogenase
(
- Contribution to journal › Article
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Mark
Proton Transfer Pathways in Nitrogenase with and without Dissociated S2B
(
- Contribution to journal › Article
-
Mark
Computationally enhanced X-ray diffraction analysis of a gold(III) complex interacting with the human telomeric DNA G-quadruplex. Unravelling non-unique ligand positioning
(
- Contribution to journal › Article
- 2021
-
Mark
Estimating the accuracy of calculated electron paramagnetic resonance hyperfine couplings for a lytic polysaccharide monooxygenase
(
- Contribution to journal › Article
-
Mark
QM/MM study of the binding of H2 to MoCu CO dehydrogenase : development and applications of improved H2 van der Waals parameters
(
- Contribution to journal › Article
- 2020
-
Mark
Accurate Backbone 13C and 15N Chemical Shift Tensors in Galectin-3 Determined by MAS NMR and QM/MM : Details of Structure and Environment Matter
(
- Contribution to journal › Article
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Mark
Does the crystal structure of vanadium nitrogenase contain a reaction intermediate? Evidence from quantum refinement
(
- Contribution to journal › Article
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Mark
Putative reaction mechanism of nitrogenase after dissociation of a sulfide ligand
(
- Contribution to journal › Article
-
Mark
N2H2 binding to the nitrogenase FeMo cluster studied by QM/MM methods
(
- Contribution to journal › Article
- 2019
-
Mark
Structure and spectrum of the hydrated electron. A combined quantum chemical statistical mechanical simulation
(
- Contribution to journal › Article
- 2018
-
Mark
QM/MM free-energy perturbation and other methods to estimate ligand-binding affinities
2018)(
- Thesis › Doctoral thesis (compilation)
-
Mark
Insight into the reaction mechanism of lipoyl synthase : a QM/MM study
(
- Contribution to journal › Article