Publication details
Molecular Modeling of Peptides and Proteins at National Centre for Biomolecular Research (NCBR)
| Authors | |
|---|---|
| Year of publication | 2002 |
| Type | Article in Proceedings |
| Conference | Materials Structure in Chemistry, Biology, Physics and Technology |
| MU Faculty or unit | |
| Citation | |
| Field | Biophysics |
| Keywords | Proteins; Peptides; Molecular dynamics; Molecular modeling |
| Description | It was discussed the projects solved at NCBR using molecular dynamics methods applied to peptides and proteins. The first project will be molecular dynamics study of phosphotriesterase, the protein that catalyzes the hydrolysis of wide range organophosphate insecticides and chemical warfare agents. The X-ray structure of phosphotriesterase has been solved, but the chemical mechanism of phosphate hydrolysis and the role of amino acids in the active site has not been explained yet. The molecular dynamics could help explain the reaction mechanism of hydrolysis. The second project will be MD study of alpha-1,4-galactosyltransferase, enzyme that catalyses the synthesis of lipopolysaccharides in bacteria Neisserii meningitis. These lipopolysaccharides ensure protection of bacteria against host immunity system. The mechanism of synthesis is not known yet. The third discussed project will be the study of cyclin dependent kinase cdk2 using molecular dynamics methods. The enzyme cdk2 plays a key role in cell cycle. The inhibitors of the enzyme are potential cancer therapeutics. The special attention was devoted to study of the tightly bound water molecules. |
| Related projects: |