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- 2021
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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
Exploring ligand dynamics in protein crystal structures with ensemble refinement
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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
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
On the Use of Interaction Entropy and Related Methods to Estimate Binding Entropies
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- Contribution to journal › Article
- 2020
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Mark
Does the crystal structure of vanadium nitrogenase contain a reaction intermediate? Evidence from quantum refinement
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- Contribution to journal › Article
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Mark
Quantum Mechanics/Molecular Mechanics Study of the Reaction Mechanism of Glyoxalase I
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- Contribution to journal › Article
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Mark
Water structure in solution and crystal molecular dynamics simulations compared to protein crystal structures
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- Contribution to journal › Article
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Mark
What Is the Structure of the E4 Intermediate in Nitrogenase?
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- Contribution to journal › Article
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Mark
Putative reaction mechanism of nitrogenase after dissociation of a sulfide ligand
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- Contribution to journal › Article