Octav Caldararu (Former)
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- 2021
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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
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
- 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
Water structure in solution and crystal molecular dynamics simulations compared to protein crystal structures
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- Contribution to journal › Article