The Simulation and Theory Group
Universität Dortmund, Physikalische Chemie PC IIa
Dr. Ivan Brovchenko, Dr. Alla Oleinikova, Dr. Dietmar Paschek
Otto-Hahn-Str. 6
D-44221 Dortmund
Phone: +49-231-755-3937
Fax: +49-231-755-3748
Hydrophobic hydration/interaction of small apolar particles
MOSCITO MD simulation suite of programs
Phase diagrams of water in confined geometries
Reversible temperature/pressure denaturation of oligo-peptides
The computational chemistry group uses a large variety of simulation techniques to study the microscopic structure and dynamics in simple and complex molecular liquids. At the focus of our research are hydrogen bonded liquids, particularly the role of water at biological interfaces. Here a lot can be learned from the behavior of water under extreme metastable conditions such as the supercooled state, or the stretched state. The group has developed its own free multi purpose simulation suite of programs MOSCITO. A description of the recent activities of the simulation and theory group, as well as contact information can be found here.