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- 2024
-
Mark
QM/MM Studies of Nitrogenase
2024)(
- Thesis › Doctoral thesis (compilation)
-
Mark
QM/MM study of the catalytic reaction of aphid myrosinase
(
- Contribution to journal › Article
- 2023
-
Mark
Computational Studies of Metalloenzymes
2023)(
- Thesis › Doctoral thesis (compilation)
-
Mark
Histidine oxidation in lytic polysaccharide monooxygenase
(
- Contribution to journal › Article
-
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
-
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
-
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
-
Mark
Proton Transfer Pathways in Nitrogenase with and without Dissociated S2B
(
- 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
Does the crystal structure of vanadium nitrogenase contain a reaction intermediate? Evidence from quantum refinement
(
- Contribution to journal › Article
-
Mark
Putative reaction mechanism of nitrogenase after dissociation of a sulfide ligand
(
- Contribution to journal › Article
-
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
-
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
Reaction mechanism of metalloenzymes studied by theoretical methods
2018)(
- Thesis › Doctoral thesis (compilation)
-
Mark
Reaction mechanism of formate dehydrogenase studied by computational methods
(
- Contribution to journal › Article
-
Mark
On the difference between additive and subtractive QM/MM calculations
(
- Contribution to journal › Article
-
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
- 2016
-
Mark
QM/MM Calculations on Proteins
(
- Contribution to journal › Article
-
Mark
Binding-affinity predictions of HSP90 in the D3R Grand Challenge 2015 with docking, MM/GBSA, QM/MM, and free-energy simulations
(
- Contribution to journal › Article
- 2013
-
Mark
Theoretical Studies of the Active-Site Structure, Spectroscopic and Thermodynamic Properties, and Reaction Mechanism of Multicopper Oxidases
(
- Contribution to journal › Scientific review
-
Mark
Effect of geometry optimisations on QM-cluster and QM/MM studies of reaction energies in proteins
(
- Contribution to journal › Article
- 2012
-
Mark
Quantum-mechanical studies of reactions performed by cytochrome P450 enzymes
(
- Contribution to journal › Scientific review
- 2011
-
Mark
A QM/MM study of the binding of RAPTA ligands to cathepsin B
(
- Contribution to journal › Article
-
Mark
Fast Generation of Broken-Symmetry States in a Large System Including Multiple Iron-Sulfur Assemblies: Investigation of QM/MM Energies, Clusters Charges, and Spin Populations
(
- Contribution to journal › Article
- 2010
-
Mark
The solvent shell structure of aqueous iodide : X-ray absorption spectroscopy and classical, hybrid QM/MM and full quantum molecular dynamics simulations
(
- Contribution to journal › Article
- 2009
-
Mark
QM/MM study of the insertion of metal ion into protoporphyrin IX by ferrochelatase
(
- Contribution to journal › Article
-
Mark
Aqueous solvent effects on structure and lowest electronic transition of methylene peroxide in an explicit solvent model
(
- Contribution to journal › Article
- 2008
-
Mark
A comparison of the tetrapyrrole cofactors in nature and their tuning by axial ligands
2008) p.27-56(
- Chapter in Book/Report/Conference proceeding › Book chapter
- 2003
-
Mark
Quantum Chemical Interpretation of Protein Crystal Structure
2003)(
- Thesis › Doctoral thesis (compilation)
- 2001
-
Mark
Theoretical studies of porphyrin proteins
2001)(
- Thesis › Doctoral thesis (compilation)