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- 2016
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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
(
- Contribution to journal › Article
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Mark
Does the DFT Self-Interaction Error Affect Energies Calculated in Proteins with Large QM Systems?
(
- Contribution to journal › Article
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Mark
Catalytic mechanism of human glyoxalase i studied by quantum-mechanical cluster calculations
(
- Contribution to journal › Article
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Mark
Computational Studies of Molybdenum and Tungsten Enzymes
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- Chapter in Book/Report/Conference proceeding › Book chapter
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Mark
QM/MM Calculations on Proteins
(
- Contribution to journal › Article
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Mark
Ligand-Binding Affinity Estimates Supported by Quantum-Mechanical Methods
(
- Contribution to journal › Article
- 2015
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Mark
Multiscale Modeling of the Active Site of [Fe] Hydrogenase: The H-2 Binding Site in Open and Closed Protein Conformations
(
- Contribution to journal › Article
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Mark
Catalytic Cycle of Multicopper Oxidases Studied by Combined Quantum- and Molecular-Mechanical Free-Energy Perturbation Methods.
(
- Contribution to journal › Article
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Mark
Simulation of the isotropic EXAFS spectra for the S2 and S3 structures of the oxygen evolving complex in photosystem II.
(
- Contribution to journal › Article