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- 2022
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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
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
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
How general is the effect of the bulkiness of organic ligands on the basicity of metal-organic catalysts? H2-evolving Mo oxides/sulphides as case studies
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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
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
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
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
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
Two-Substrate Glyoxalase i Mechanism : A Quantum Mechanics/Molecular Mechanics Study
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- Contribution to journal › Article