Proteins and Their Interactions With Small Molecules Studied by Computer Simulations.

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Authors

OTYEPKA Michal STRNAD Miroslav DAMBORSKÝ Jiří KŘÍŽ Zdeněk KOČA Jaroslav

Year of publication 2002
Type Article in Proceedings
Conference Materials Structures in Chemistry, Biology, Physics and Technology
MU Faculty or unit

Faculty of Science

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.
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