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:
-DSMM: a Database of Simulated Molecular Motions, -ProSAT1 (Protein Structure Annotation Tool) -Ubiquitin and Ubiquitin-like Protein Web Resource -PIPSA2 (Protein Interaction Property Similarity Analysis) -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: Friday,
13.07.2007
Project Manager
Dr. Rebecca Wade Email:
Phone: +49 (0)6221 - 533 - 247 Fax: +49 (0)6221 - 533 - 298 more >>
