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- 2017
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Mark
Comparison of QM/MM Methods To Obtain Ligand-Binding Free Energies
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- Contribution to journal › Article
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Mark
H2 binding to the active site of [NiFe] hydrogenase studied by multiconfigurational and coupled-cluster methods
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- Contribution to journal › Article
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Mark
Effect of the protein ligand in DMSO reductase studied by computational methods
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- Contribution to journal › Article
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Mark
Targeting the reactive intermediate in polysaccharide monooxygenases
2017) In Journal of Biological Inorganic Chemistry(
- Contribution to journal › Article
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Mark
Multiscale Modelling of Lytic Polysaccharide Monooxygenases
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- Contribution to journal › Article
- 2016
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Mark
Protonation states of intermediates in the reaction mechanism of [NiFe] hydrogenase studied by computational methods.
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- Contribution to journal › Article
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Mark
Binding-affinity predictions of HSP90 in the D3R Grand Challenge 2015 with docking, MM/GBSA, QM/MM, and free-energy simulations
(
- Contribution to journal › Article
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Mark
O2 activation in salicylate 1,2-dioxygenase : A QM/MM study reveals the role of His162
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- Contribution to journal › Article
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Mark
Does the DFT Self-Interaction Error Affect Energies Calculated in Proteins with Large QM Systems?
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- Contribution to journal › Article
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Mark
Converging ligand-binding free energies obtained with free-energy perturbations at the quantum mechanical level
(
- Contribution to journal › Article