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Publications by Markus A. Lill

Elucidating the Multiple Roles of Hydration for Accurate Protein-Ligand Binding Prediction via Deep Learning

Communications Chemistry
BiochemistryEnvironmental ChemistryMaterials ChemistryChemistry
2020English

Efficient Incorporation of Protein Flexibility and Dynamics Into Molecular Docking Simulations

Biochemistry
Biochemistry
2011English

Predicting Flexible Loop Regions That Interact With Ligands: The Challenge of Accurate Scoring

Proteins: Structure, Function and Genetics
BiochemistryStructural BiologyMolecular Biology
2011English

Ensemble Generation and the Influence of Protein Flexibility on Geometric Tunnel Prediction in Cytochrome P450 Enzymes

PLoS ONE
Multidisciplinary
2014English

Combining Structure- And Ligand-Based Approaches to Improve Site of Metabolism Prediction in CYP2C9 Substrates

Pharmaceutical Research
Organic ChemistryBiotechnologyMolecular MedicinePharmacologyPharmaceutical Science
2014English

Including Ligand-Induced Protein Flexibility Into Protein Tunnel Prediction

Journal of Computational Chemistry
Computational MathematicsChemistry
2014English

Challenges Predicting Ligand-Receptor Interactions of Promiscuous Proteins: The Nuclear Receptor PXR

PLoS Computational Biology
Molecular NeuroscienceEvolutionEcologyGeneticsBehaviorMolecular BiologySystematicsSimulationCellularComputational TheoryMathematicsModeling
2009English

Dynamic Water Networks in Cytochrome C Oxidase From Paracoccus Denitrificans Investigated by Molecular Dynamics Simulations

Biophysical Journal
Biophysics
2004English

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