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 The goal of this work is the development of novel peptides with high efficacy of inhibiting activity of CDK6-CyclinD complex. The peptides were derived from primary sequence of P16 protein and its homologues. The interactions between CDK6 and P16-INK4a-derived peptides are studied with molecular dynamics simulation employing umbrella sampling method. The SASA implicit solvent model was used for simulation, which was accelerated using NVIDIA GPUs.

KEYWORDS

Cyclin-Dependent Kinases; Molecular Dynamics; Umbrella Sampling; GPU; SASA

Cite this paper

Kazennov, A. , Alekseenko, A. , Bozhenko, V. , Kulinich, T. , Shuvalov, N. and Kholodov, Y. 2013 Evaluation of CDK6 and p16-INK4a-Derived Peptides Interaction. Computational Molecular Bioscience, 3, 53-57. doi: 10.4236-cmb.2013.33007.





Autor: Andrey Kazennov, Andrey Alekseenko, Vladimir Bozhenko, Tatiana Kulinich, Nikolay Shuvalov, Yaroslav Kholodov

Fuente: http://www.scirp.org/



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