Octav Caldararu (Former)
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- 2020
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Mark
Does the crystal structure of vanadium nitrogenase contain a reaction intermediate? Evidence from quantum refinement
(
- Contribution to journal › Article
- 2019
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Mark
Mechanism of hydrogen peroxide formation by lytic polysaccharide monooxygenase
(
- Contribution to journal › Article
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Mark
Interplay between Conformational Entropy and Solvation Entropy in Protein-Ligand Binding
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- Contribution to journal › Article
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Mark
Refinement of protein structures using a combination of quantum-mechanical calculations with neutron and X-ray crystallographic data
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- Contribution to journal › Article
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Mark
Are crystallographic : B-factors suitable for calculating protein conformational entropy?
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- Contribution to journal › Article
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Mark
Geometry and Electronic Structure of the P-Cluster in Nitrogenase Studied by Combined Quantum Mechanical and Molecular Mechanical Calculations and Quantum Refinement
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- Contribution to journal › Article
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Mark
Bridging the gap between computational chemistry and macromolecular crystallography
2019)(
- Thesis › Doctoral thesis (compilation)
- 2018
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Mark
Protonation and Reduction of the FeMo Cluster in Nitrogenase Studied by Quantum Mechanics/Molecular Mechanics (QM/MM) Calculations
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- Contribution to journal › Article
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Mark
Binding free energies in the SAMPL6 octa-acid host–guest challenge calculated with MM and QM methods
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- Contribution to journal › Article
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Mark
QM/MM study of the reaction mechanism of sulfite oxidase
(
- Contribution to journal › Article