"P(GD204/03/H016), Z(MSM0021622413)" . . . "14310" . . "Budapest. Hungary" . . "B\u00E1rtov\u00E1, Iveta" . "Otyepka, Michal" . "Budapest, Hungary" . "4"^^ . . "497894" . "Ko\u010Da, Jaroslav" . "3"^^ . . "1st European Chemistry Congress" . "EuCheMS" . . . . "K\u0159\u00ED\u017E, Zden\u011Bk" . "THE ROLE OF PHOSPHORYLATION IN CYCLIN DEPENDENT KINASE 2 AND 5 ACTIVATION AND INHIBITION. A COMPUTER SIMULATION STUDY."@en . . "2006-08-27+02:00"^^ . . "We have used molecular dynamics to help understanding different mechanism of CDK2 and CDK5 activation and inhibition. The data were obtained from several simulations including fully active CDK2 in a complex with a short peptide substrate. and simulations on CDK5 in complexes with the protein activator p25 and the purine-like inhibitor roscovitine. Differences between the CDK5/p25 and CDK2/Cyclin A systems are discussed with respect to their specific functionality. We will show why the CDK2 inhibition segment becomes an activation segment for CDK5. We will also clarify why only one step is necessary to activate CDK5 (interaction with the regulatory subunit) while CDK2 needs a two-step activation (other phosphorylation in the activation loop). As a \u201Cside effect\u201D information obtained from simulations, we will show how a detailed analysis of the interactions between the protein and the solvent could be used to design new inhibitors." . "phosphorylation cyclin dependent kinase 2 and 5 molecular dynamics"@en . . . . . "RIV/00216224:14310/06:00016379" . "We have used molecular dynamics to help understanding different mechanism of CDK2 and CDK5 activation and inhibition. The data were obtained from several simulations including fully active CDK2 in a complex with a short peptide substrate. and simulations on CDK5 in complexes with the protein activator p25 and the purine-like inhibitor roscovitine. Differences between the CDK5/p25 and CDK2/Cyclin A systems are discussed with respect to their specific functionality. We will show why the CDK2 inhibition segment becomes an activation segment for CDK5. We will also clarify why only one step is necessary to activate CDK5 (interaction with the regulatory subunit) while CDK2 needs a two-step activation (other phosphorylation in the activation loop). As a \u201Cside effect\u201D information obtained from simulations, we will show how a detailed analysis of the interactions between the protein and the solvent could be used to design new inhibitors."@en . "RIV/00216224:14310/06:00016379!RIV10-MSM-14310___" . "THE ROLE OF PHOSPHORYLATION IN CYCLIN DEPENDENT KINASE 2 AND 5 ACTIVATION AND INHIBITION. A COMPUTER SIMULATION STUDY."@en . "963-9319-61-9" . "[F4706F805DD2]" . . . . "THE ROLE OF PHOSPHORYLATION IN CYCLIN DEPENDENT KINASE 2 AND 5 ACTIVATION AND INHIBITION. A COMPUTER SIMULATION STUDY." . "THE ROLE OF PHOSPHORYLATION IN CYCLIN DEPENDENT KINASE 2 AND 5 ACTIVATION AND INHIBITION. A COMPUTER SIMULATION STUDY." . "1"^^ .