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- 2009
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Mark
Which functional groups of the molybdopterin ligand should be considered when modeling the active sites of the molybdenum and tungsten cofactors? A density functional theory study.
(
- Contribution to journal › Article
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Mark
QM/MM study of the insertion of metal ion into protoporphyrin IX by ferrochelatase
(
- Contribution to journal › Article
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Mark
How Accurate Can a Force Field Become? A Polarizable Multipole Model Combined with Fragment-wise Quantum-Mechanical Calculations
(
- Contribution to journal › Article
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Mark
Conformational dependence of charges in protein simulations
(
- Contribution to journal › Article
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Mark
Influence of the [2Fe](H) Subcluster Environment on the Properties of Key Intermediates in the Catalytic Cycle of [FeFe] Hydrogenases: Hints for the Rational Design of Synthetic Catalysts
(
- Contribution to journal › Article
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Mark
An improved method to predict the entropy term with the MM/PBSA approach.
(
- Contribution to journal › Article
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Mark
Quantum mechanical/molecular mechanical (QM/MM) methods and applications in bioinorganic chemistry
2009) p.33-42(
- Chapter in Book/Report/Conference proceeding › Book chapter
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Mark
Rubus sect. Corylifolii in the province of Halland, SW Sweden
(
- Contribution to journal › Article
- 2008
-
Mark
Effect of covalent links on the structure, spectra, and redox properties of myeloperoxidase - A density functional study.
(
- Contribution to journal › Article
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Mark
QM/MM-PBSA method to estimate free energies for reactions in proteins
(
- Contribution to journal › Article