Interactive essential dynamics

J Comput Aided Mol Des. 2004 Jun;18(6):433-6. doi: 10.1007/s10822-004-4121-z.

Abstract

Essential dynamics (ED) is a useful method for analyzing trajectories generated by molecular dynamics (MD), but current tools are awkward to use, limiting the usefulness of the technique. This paper describes a new interactive graphical interface for visualization of ED results, including filtering a trajectory on an arbitrary set of eigenvectors and manipulation of a structure's projection along any eigenvector.

Publication types

  • Research Support, Non-U.S. Gov't
  • Research Support, U.S. Gov't, Non-P.H.S.
  • Research Support, U.S. Gov't, P.H.S.

MeSH terms

  • Computer Simulation*
  • Models, Molecular*
  • Proteins / chemistry
  • Software
  • Thermodynamics*
  • User-Computer Interface

Substances

  • Proteins