Proteins and Their Interactions With Small Molecules Studied by Computer Simulations.
| Authors | |
|---|---|
| Year of publication | 2002 |
| Type | Article in Proceedings |
| Conference | Materials Structures in Chemistry, Biology, Physics and Technology |
| MU Faculty or unit | |
| Citation | |
| Field | Biophysics |
| Keywords | Computer Simulation; Protein; Ligand |
| Description | The presentation introduce an on-going research project focused on proteins and their interactions with small molecules. Two systems are studied by computer simulations; (1) cyclin-dependent kinase-2 (cdk2) and its inhibition by purine-like compounds, and (2) haloalkane dehalogenases. Cyclin-dependent kinases are enzymes controlling the cell division cycle. A deregulation of cdk has been proved to occur in human primary tumors and in tumor cell lines. It evoked potential application of cdk inhibitors in cancer therapy. Haloalkane dehalogenases are bacterial enzymes cleaving the carbon-halogen bond of the halogenated aliphatic compounds by a hydrolytic mechanism. These enzymes have a potential application in detoxification of subsurface pullutants and recovery of industrial side products. |
| Related projects: |