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- 2024
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Mark
Interplay of halogen bonding and solvation in protein-ligand binding
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- Contribution to journal › Article
- 2023
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Mark
Quantum Mechanical Calculations of Redox Potentials of the Metal Clusters in Nitrogenase
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- Contribution to journal › Article
- 2019
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Mark
Extremely large differences in DFT energies for nitrogenase models
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- Contribution to journal › Article
- 2018
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Mark
Can MM/GBSA calculations be sped up by system truncation?
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- Contribution to journal › Article
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Mark
QM/MM study of the reaction mechanism of sulfite oxidase
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- Contribution to journal › Article
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Mark
Exploration of H2 binding to the [NiFe]-hydrogenase active site with multiconfigurational density functional theory
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- Contribution to journal › Article
- 2017
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Mark
Protonation States of Homocitrate and Nearby Residues in Nitrogenase Studied by Computational Methods and Quantum Refinement
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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
- 2016
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Mark
Converging ligand-binding free energies obtained with free-energy perturbations at the quantum mechanical level
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- Contribution to journal › Article
- 2015
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Mark
Catalytic Cycle of Multicopper Oxidases Studied by Combined Quantum- and Molecular-Mechanical Free-Energy Perturbation Methods.
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- Contribution to journal › Article
- 2014
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Mark
Coupled-Cluster Interaction Energies for 200-Atom Host-Guest Systems
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- Contribution to journal › Article
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Mark
Conformational Entropies and Order Parameters: Convergence, Reproducibility, and Transferability
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- Contribution to journal › Article
- 2010
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Mark
Starting-Condition Dependence of Order Parameters Derived from Molecular Dynamics Simulations
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- Contribution to journal › Article
- 2009
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Mark
Conformational entropy changes upon lactose binding to the carbohydrate recognition domain of galectin-3.
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- Contribution to journal › Article
- 2005
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Mark
NMR structure determination of proteins supplemented by quantum chemical calculations: Detailed structure of the Ca2+ sites in the EGF34 fragment of protein S
(
- Contribution to journal › Article