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- 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
- 2019
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Mark
QM/MM study of the conversion of biliverdin into verdoheme by heme oxygenase
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- Contribution to journal › Article
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Mark
A thiocarbonate sink on the enzymatic energy landscape of aerobic CO oxidation? Answers from DFT and QM/MM models of Mo–Cu CO-dehydrogenases
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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
(
- Contribution to journal › Article
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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
Mechanism of hydrogen peroxide formation by lytic polysaccharide monooxygenase
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- Contribution to journal › Article
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Mark
Refinement of protein structures using a combination of quantum-mechanical calculations with neutron and X-ray crystallographic data
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- Contribution to journal › Article
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Mark
Theoretical insights into the aerobic hydrogenase activity of molybdenum-copper CO dehydrogenase
(
- Contribution to journal › Article