Mechanism of CDK5 activation revealed by steered molecular dynamics simulations and energy calculations.

@article{Zhang2010MechanismOC,
  title={Mechanism of CDK5 activation revealed by steered molecular dynamics simulations and energy calculations.},
  author={Bing Zhang and Zhou Su and Tong Earn Tay and Vincent Beng Chye Tan},
  journal={Journal of molecular modeling},
  year={2010},
  volume={16 6},
  pages={
          1159-68
        }
}
In the current work, CDK5/p25 complexes were pulled apart by applying external forces with steered molecular dynamics (SMD) simulations. The crucial interactions between the kinase and the activation protein were investigated and the SMD simulations showed that several activation-relevant motifs of CDK5 leave p25 in sequence during the pulling and lead to an apo-CDK2 like CDK5 structure after separation. Based on systematic examination of hydrogen bond breaking and classical MD/molecular… CONTINUE READING
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