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- 2021
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Mark
On the Use of Interaction Entropy and Related Methods to Estimate Binding Entropies
(
- 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
(
- Contribution to journal › Article
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Mark
Critical evaluation of a crystal structure of nitrogenase with bound N2 ligands
(
- Contribution to journal › Article
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Mark
Two-Substrate Glyoxalase i Mechanism : A Quantum Mechanics/Molecular Mechanics Study
(
- 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
- 2020
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Mark
Automated orientation of water molecules in neutron crystallographic structures of proteins
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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?
(
- Contribution to journal › Article