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- 2023
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Mark
Comparison of force fields to study the zinc-finger containing protein NPL4, a target for disulfiram in cancer therapy
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- Contribution to journal › Article
- 2019
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Mark
Structure and Energetics of Ligand–Fluorine Interactions with Galectin-3 Backbone and Side-Chain Amides : Insight into Solvation Effects and Multipolar Interactions
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- Contribution to journal › Article
- 2016
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Mark
Converging ligand-binding free energies obtained with free-energy perturbations at the quantum mechanical level
(
- 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
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- Contribution to journal › Article
- 2013
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Mark
Theoretical Studies of the Active-Site Structure, Spectroscopic and Thermodynamic Properties, and Reaction Mechanism of Multicopper Oxidases
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- Contribution to journal › Scientific review
- 2011
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Mark
Magnetic Properties of [FeFe]-Hydrogenases: A Theoretical Investigation Based on Extended QM and QM/MM Models of the H-Cluster and Its Surroundings
(
- Contribution to journal › Article