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- 2020
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Mark
Putative reaction mechanism of nitrogenase after dissociation of a sulfide ligand
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- Contribution to journal › Article
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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
Is density functional theory accurate for lytic polysaccharide monooxygenase enzymes
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- Contribution to journal › Article
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Mark
FragHAR : Towards ab initio quantum-crystallographic X-ray structure refinement for polypeptides and proteins
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- Contribution to journal › Article
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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 refinement with multiple conformations : Application to the P-cluster in nitrogenase
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- Contribution to journal › Article
- 2019
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Mark
Interplay between Conformational Entropy and Solvation Entropy in Protein-Ligand Binding
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- Contribution to journal › Article
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Mark
Extremely large differences in DFT energies for nitrogenase models
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- Contribution to journal › Article
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Mark
Substituted polyfluoroaryl interactions with an arginine side chain in galectin-3 are governed by steric-, desolvation and electronic conjugation effects
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- Contribution to journal › Article
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Mark
Host-Guest Relative Binding Affinities at Density-Functional Theory Level from Semiempirical Molecular Dynamics Simulations
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- Contribution to journal › Article