Klaus R. Liedl

Computer Simulations & Biomolecular Dynamics

Ligand Recognition

Proteases:
Antibody complexes:
DNA Minor groove binders:
DNA intercalations:

Macromolecular Hydration

Proteases:
DNA backbone dynamics:
Epigenetics, DNA base modifications:

Macromolecular Interfaces

Protein-protein interfaces:
Complexes of proteins and DNA:

QM/MM

Enzymatic reactions:
Ions in solution:

Chemoinformatics & Bioinformatics

Databases &
Data Mining

DNA minor groove:

Docking

Antibody binding:

3D-QSAR

Homology Modeling

Quantum Chemistry

Reaction Kinetics

Hydration of inorganic oxides:
Atmospheric Chemistry:
Proton transfer:

Ab initio calculations

Hydrogen bonded complexes:
π interactions:
Ion ligand complexes:
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