Klaus R. Liedl

last updated 02/2016

Research Activities


We develop and employ a broad spectrum of theoretical and computational methods focusing on molecular interactions in chemical and biological systems. We tackle both scientifically fundamental and industrially relevant questions. We enjoy and foster tight collaborations with academic and industrial research partners ensuring feedback from experimental groups. We apply our knowledge and analysis tools to chemical interactions to understand biological interfaces. An overview of our present research topics is listed below.

Computer Simulations & Biomolecular Dynamics


Specificity and Dynamics of Protein-Protein Interfaces

Proteases, Antibodies, Allergenes

Method Development: Entropy / Free Energy

Hydration, Protein Flexibility

Membrane Penetration

Nanoparticles, Drugs

Chemoinformatics & Bioinformatics


Lead Discovery and Protein Flexibility

Influenza Neuraminidase, FAHD

Large Scale Data Mining for Drug Design Rules

Matched Pairs, Statistics

Structural Bioinformatics

Ion Channels

Chemical Interactions


Next Generation Force Fields

Multipoles, Polarisability

High Level Quantum Chemistry

Dispersion, π-π Interactions
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