The atomistic mechanism of conformational transition in adenylate kinase: a TEE-REX molecular dynamics study.

@article{Kubitzki2008TheAM,
  title={The atomistic mechanism of conformational transition in adenylate kinase: a TEE-REX molecular dynamics study.},
  author={Marcus B. Kubitzki and Bert L de Groot},
  journal={Structure},
  year={2008},
  volume={16 8},
  pages={1175-82}
}
We report on an atomistic molecular dynamics simulation of the complete conformational transition of Escherichia coli adenylate kinase (ADK) using the recently developed TEE-REX algorithm. Two phases characterize the transition pathway of ADK, which folds into the domains CORE and LID and the AMP binding domain AMPbd. Starting from the closed conformation, half-opening of the AMPbd precedes a partially correlated opening of the LID and AMPbd, defining the second phase. A highly stable salt… CONTINUE READING