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Molecular Dynamics

Prof. Martin Zacharias

Research Field

The function of proteins and nucleic acids in living systems is strongly coupled to the molecular motion and dynamics of these biomolecules. Our group uses computer simulation methods to study the structure, function and dynamics of biomolecules. Our goal is to better understand structure formation processes and to elucidate the mechanism of ligand-receptor association in atomic detail. As the main computational technique we employ Molecular Dynamics simulations based on a classical force field to follow molecular motions including the surrounding solvent and ions. This allows us to extract thermodynamic and kinetic properties of the biomolecular system using methods of statistical mechanics. We also develop computational docking approaches to predict how proteins interact with other proteins or RNA and DNA molecules or how small drug-like compounds bind to biomolecular targets.


James-Franck-Str. 1
85748 Garching b. München
+49 89 289 12393
Fax: +49 89 289 12444

Members of the Research Group





Other Staff



Course with Participations of Group Members

Titel und Modulzuordnung
Continuum Mechanics
Zuordnung zu Modulen:
VO 4 Zacharias, M. Mo, 14:00–16:00, PH HS2
Di, 08:30–10:00, PH HS2
Exercise to Continuum Mechanics
Zuordnung zu Modulen:
UE 2
Leitung/Koordination: Zacharias, M.
Termine in Gruppen

Current and Finished Theses in the Group

Study of Biomolecule Folding and Binding Using Molecular Dynamics and Markov State Modeling
Abschlussarbeit im Masterstudiengang Physik (Biophysik)
Themensteller(in): Martin Zacharias
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