Evaluation of CDK6 and p16/INK4a-Derived Peptides Interaction - Computational Molecular Bioscience

Computational Molecular Bioscience

Volume 3, Issue 3 (September 2013)

ISSN Print: 2165-3445 ISSN Online: 2165-3453

Google-based Impact Factor: 1.76 Citations

Evaluation of CDK6 and p16/INK4a-Derived Peptides Interaction ()

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DOI: 10.4236/cmb.2013.33007 3,345 Downloads 5,902 Views Citations

Author(s)

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

Affiliation(s)

Department of Computational Mathematics, Moscow Institute of Physics and Technology, Dolgoprudny, Russia.
Russian Scientific Center of Roentgenoradiology, Moscow, Russia.

ABSTRACT

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

Share and Cite:

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.

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