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- W2619036547 abstract "We will show in this paper how molecular dynamics simulationscan provide important information even if they cover very shortperiod of time (ns). Subject of the study will be CDK-2 andCDK-5 enzymes, members of the family of Cyclin-dependentkinases (CDKs) that control the progression of the cell cycleand participate in a subset of apoptosis programs [1]. Thefirst part will be focused on solvation while the other one tothe mechanism of activation/inhibition. The interactionsbetween the protein and the solvent were analyzed and proteinregions with a high density of water molecules as well astightly bound water molecules were determined [2] by using MDsimulations [3]. A number of water molecules that were inlonger contact with the protein were identified and comparedwith X-ray crystallography data [4]. We will show in thelecture how tracing tightly bound water molecules can be usedin drug design. MD simulations are also used to help explainingstructural implications on mechanism of activation andinhibition by phosphorylation. Simulations on CDK-2 and CDK-5are compared to assess the differences and similarities betweenthe two kinases in terms of (i) roscovitine binding, (ii)regulatory subunit association, (iii) conformational changes inthe T-loop following CDK/regulatory subunit complex formation,and (iv) specificity in CDK/regulatory subunit recognition [5]." @default.
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- W2619036547 date "2007-01-01" @default.
- W2619036547 modified "2023-10-04" @default.
- W2619036547 title "Molecular Dynamics Simulations on Cyclin Dependent Kinases 2and 5. Contribution to Designing New Inhibitors andUnderstanding Mechanism of Activation/Inhibition" @default.
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