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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
Zuordnung zu Modulen:
VO 4 Rief, M. Zacharias, M. Do, 14:00–16:00, PH HS3
Do, 10:00–12:00, PH HS3
Di, 10:00–11:30, PH HS3
Di, 12:30–14:00, PH HS3
Elementary Processes in Molecular Systems
Zuordnung zu Modulen:
VO 2 Scherer, P. Do, 12:00–14:00, virtuell
sowie einzelne oder verschobene Termine
Molekulardynamik-Simulationen: von den Grundlagen zu Anwendungen
Zuordnung zu Modulen:
VO 2 Zacharias, M. Mo, 10:00–12:00, virtuell
Seminar zu aktuellen Themen der molekularen Biophysik
Zuordnung zu Modulen:
HS 2 Zacharias, M. Mi, 14:00–16:00, PH 2074
Übung zu Elementare Prozesse in molekularen Systemen
Zuordnung zu Modulen:
UE 2 Scherer, P. Termine in Gruppen
Übung zu Molekulardynamik-Simulationen: von den Grundlagen zu Anwendungen
Zuordnung zu Modulen:
UE 2 Reif, M.
Leitung/Koordination: Zacharias, M.
Termine in Gruppen
Biomolecular Systems
Zuordnung zu Modulen:
SE 2 Gerland, U. Simmel, F. Zacharias, M. Do, 12:00–13:30, PH 3343
FOPRA-Versuch 74: Molekulardynamik
aktuelle Informationen
Zuordnung zu Modulen:
PR 1 Zacharias, M.
Mitwirkende: Chen, S.
Mentoren informieren zur Schwerpunktwahl im Bachelorstudiengang Physik (Biophysik [BIO])
aktuelle Informationen
Zuordnung zu Modulen:
OV 0.1 Bausch, A. Zacharias, M.

Current and Finished Theses in the Group

3D-structure prediction of alpha-helical membrane protein
Abschlussarbeit im Bachelorstudiengang Physik
Themensteller(in): Martin Zacharias
Role of DNA-deformability for recognition by proteins
Abschlussarbeit im Masterstudiengang Physics (Applied and Engineering Physics)
Themensteller(in): Martin Zacharias
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