Evaluation of CDK6 and p16/INK4a-Derived Peptides Interaction

作     者：Andrey Kazennov Andrey Alekseenko Vladimir Bozhenko Tatiana Kulinich Nikolay Shuvalov Yaroslav Kholodov 

作者机构：Department of Computational Mathematics Moscow Institute of Physics and Technology Dolgoprudny Russia Russian Scientific Center of Roentgenoradiology Moscow Russia 

出 版 物：《Computational Molecular Bioscience》 (计算分子生物学（英文）)

年 卷 期：2013年第3卷第3期

页      面：53-57页

学科分类：1002[医学-临床医学] 100214[医学-肿瘤学] 10[医学] 

主　　题：Cyclin-Dependent Kinases Molecular Dynamics Umbrella Sampling GPU SASA 

摘      要：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.