Conformational Dynamics of a Ligand-Free Adenylate Kinase

@inproceedings{Song2013ConformationalDO,
  title={Conformational Dynamics of a Ligand-Free Adenylate Kinase},
  author={Hyun Deok Song and Fangqiang Zhu},
  booktitle={PloS one},
  year={2013}
}
Adenylate kinase (AdK) is a phosphoryl-transfer enzyme with important physiological functions. Based on a ligand-free open structure and a ligand-bound closed structure solved by crystallography, here we use molecular dynamics simulations to examine the stability and dynamics of AdK conformations in the absence of ligands. We first perform multiple simulations starting from the open or the closed structure, and observe their free evolutions during a simulation time of 100 or 200 nanoseconds. In… CONTINUE READING