Dynamical properties of fasciculin-2.

  title={Dynamical properties of fasciculin-2.},
  author={Nathan A. Baker and Volkhard Helms and James Andrew McCammon},
  volume={36 4},
Fasciculin-2 (FAS2) is a potent protein inhibitor of the hydrolytic enzyme acetylcholinesterase. A 2-ns isobaric-isothermal ensemble molecular dynamics simulation of this toxin was performed to examine the dynamic structural properties which may play a role in this inhibition. Conformational fluctuations of the FAS2 protein were examined by a variety of techniques to identify flexible residues and determine their characteristic motion. The tips of the toxin "finger" loops and the turn… CONTINUE READING