Molecular and Cellular Modeling
Modeling from the Molecule to the Cell
The aim of this project is the development and application of
computer-aided methods to predict and simulate molecular interactions.
The focus is on the interactions of proteins. The methods are primarily
designed to exploit the three-dimensional structures of macromolecules
and range from those designed for studying pair-wise interactions to
those in which the interactions of multiple molecules are considered.
Some of the accomplishments during this project are:
NPSA implicit solvent model for molecular dynamics simulations with application to protein-protein interactions (movie)
simulation of ligand egress in cytochrome P4502c5 (movie)
concerted use of molecular structure-based simulation and pathway modeling to reveal how peroxidase compound III formation results in cellular oscillations (movie)
page last modified: 22.12.2011,15:35
Project Manager
Prof. Dr. Rebecca Wade Email:
Phone: +49 (0)6221 - 533 - 247 Fax: +49 (0)6221 - 533 - 298 more >>
