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- 2022
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Mark
Can Water Act as a Nucleophile in CO Oxidation Catalysed by Mo/Cu CO-Dehydrogenase? Answers from Theory
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- Contribution to journal › Article
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Mark
Benchmark Study of Redox Potential Calculations for Iron-Sulfur Clusters in Proteins
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- Contribution to journal › Article
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Mark
QM/MM Study of Partial Dissociation of S2B for the E2 Intermediate of Nitrogenase
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- Contribution to journal › Article
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Mark
Proton Transfer Pathways in Nitrogenase with and without Dissociated S2B
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- Contribution to journal › Article
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Mark
Comparison of Grand Canonical and Conventional Molecular Dynamics Simulation Methods for Protein-Bound Water Networks
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- Contribution to journal › Article
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Mark
Unraveling the Reaction Mechanism of Mo/Cu CO Dehydrogenase Using QM/MM Calculations
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- Contribution to journal › Article
- 2021
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Mark
Exploring ligand dynamics in protein crystal structures with ensemble refinement
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- Contribution to journal › Article
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Mark
Hybrids between Rubus idaeus and Rubus sect. Corylifolii and their relation to R. pruinosus and R. rosanthus
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- Contribution to journal › Article
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Mark
Comparison of the accuracy of DFT methods for reactions with relevance to nitrogenase
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- Contribution to journal › Article
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Mark
On the Use of Interaction Entropy and Related Methods to Estimate Binding Entropies
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- Contribution to journal › Article
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Mark
Neutron structures of Leishmania mexicana triosephosphate isomerase in complex with reaction-intermediate mimics shed light on the proton-shuttling steps
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- Contribution to journal › Article
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Mark
Norske bjørnebær 6. Sørlandsbjørnebær Rubus ”firmus”
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- Contribution to journal › Article
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Mark
Can the results of quantum refinement be improved with a continuum-solvation model?
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- Contribution to journal › Article
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Mark
Entropy–Entropy Compensation between the Protein, Ligand, and Solvent Degrees of Freedom Fine-Tunes Affinity in Ligand Binding to Galectin-3C
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- Contribution to journal › Article
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Mark
QM/MM Study of the Catalytic Reaction of Myrosinase; Importance of Assigning Proper Protonation States of Active-Site Residues
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- Contribution to journal › Article
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Mark
QM/MM study of the binding of H2 to MoCu CO dehydrogenase : development and applications of improved H2 van der Waals parameters
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- Contribution to journal › Article
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Mark
Quantum-refinement studies of the bidentate ligand of V‑nitrogenase and the protonation state of CO-inhibited Mo‑nitrogenase
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- Contribution to journal › Article
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Mark
Critical evaluation of a crystal structure of nitrogenase with bound N2 ligands
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- Contribution to journal › Article
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Mark
Two-Substrate Glyoxalase i Mechanism : A Quantum Mechanics/Molecular Mechanics Study
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- Contribution to journal › Article
- 2020
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Mark
Is density functional theory accurate for lytic polysaccharide monooxygenase enzymes
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- Contribution to journal › Article