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- 2024
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Mark
Interplay of halogen bonding and solvation in protein-ligand binding
(
- Contribution to journal › Article
- 2021
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Mark
Exploring ligand dynamics in protein crystal structures with ensemble refinement
(
- Contribution to journal › Article
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Mark
Entropy–Entropy Compensation between the Protein, Ligand, and Solvent Degrees of Freedom Fine-Tunes Affinity in Ligand Binding to Galectin-3C
(
- Contribution to journal › Article
- 2019
-
Mark
Substituted polyfluoroaryl interactions with an arginine side chain in galectin-3 are governed by steric-, desolvation and electronic conjugation effects
(
- Contribution to journal › Article
-
Mark
Interplay between Conformational Entropy and Solvation Entropy in Protein-Ligand Binding
(
- 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
Are crystallographic : B-factors suitable for calculating protein conformational entropy?
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- Contribution to journal › Article
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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
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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
- 2018
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Mark
Can MM/GBSA calculations be sped up by system truncation?
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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
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Mark
Ligand-Binding Affinity Estimates Supported by Quantum-Mechanical Methods
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- Contribution to journal › Article
- 2015
-
Mark
Binding affinities by alchemical perturbation using QM/MM with a large QM system and polarizable MM model.
(
- Contribution to journal › Article
- 2014
-
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
(
- Contribution to journal › Article
- 2012
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Mark
The Carbohydrate-Binding Site in Galectin-3 Is Preorganized To Recognize a Sugarlike Framework of Oxygens: Ultra-High-Resolution Structures and Water Dynamics
(
- Contribution to journal › Article
- 2010
-
Mark
Protein Flexibility and Conformational Entropy in Ligand Design Targeting the Carbohydrate Recognition Domain of Galectin-3.
(
- Contribution to journal › Article
-
Mark
Starting-Condition Dependence of Order Parameters Derived from Molecular Dynamics Simulations
(
- Contribution to journal › Article
- 2009
-
Mark
Conformational entropy changes upon lactose binding to the carbohydrate recognition domain of galectin-3.
(
- Contribution to journal › Article
- 2006
-
Mark
The structures of frataxin oligomers reveal the mechanism for the delivery and detoxification of iron
(
- Contribution to journal › Article
- 2005
-
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
- 2003
-
Mark
Metal binding to Bacillus subtilis ferrochelatase and interaction between metal sites.
(
- Contribution to journal › Article
-
Mark
An automatic method to generate force-field parameters for hetero-compounds.
(
- Contribution to journal › Article
- 1990
-
Mark
Model studies of the regulation of the Calvin photosynthesis cycle by cytosolic metabolites
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- Contribution to journal › Article
- 1989
-
Mark
On the regulatory significance of inhibitors acting on non‐equilibrium enzymes in the Calvin photosynthesis cycle
(
- Contribution to journal › Article
-
Mark
Dependence of the Calvin cycle activity on kinetic parameters for the interaction of non‐equilibrium cycle enzymes with their substrates
(
- Contribution to journal › Article
-
Mark
Metabolites controlling the rate of starch synthesis in the chloroplast of C3 plants
(
- Contribution to journal › Article
- 1988
-
Mark
Effects of metabolite binding to ribulosebisphosphate carboxylase on the activity of the Calvin photosynthesis cycle
(
- Contribution to journal › Article
-
Mark
A mathematical model of the Calvin photosynthesis cycle
(
- Contribution to journal › Article
-
Mark
Mechanism of glyceraldehyde‐3‐phosphate transfer from aldolase to glyceraldehyde‐3‐phosphate dehydrogenase
(
- Contribution to journal › Article
- 1987
-
Mark
A rapid‐equilibrium model for the control of the Calvin photosynthesis cycle by cytosolic orthophosphate
(
- Contribution to journal › Article