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- 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
- 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
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
-
Mark
A QM/MM study of the binding of RAPTA ligands to cathepsin B
(
- 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
Aqueous solvent effects on structure and lowest electronic transition of methylene peroxide in an explicit solvent model
(
- Contribution to journal › Article
-
Mark
QM/MM study of the insertion of metal ion into protoporphyrin IX by ferrochelatase
(
- 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)
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