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The CENTRE is a parallel and scalable tool for estimating Configurational entropy from MD simulation data using Information Theoretic methods:

  • Mutual Information Expansion (MIE)
  • Maximum Information Spanning Tree (MIST)
  • Approximate Mutual Information Expansion (or Neighbor Approximated MIE i.e. A-MIE)
  • Neighbor Approximated Maximum Information Spanning Tree (A-MIST)

This program accepts BOND/ANGLE/TORSION (BAT) format trajectory of the system for which the entropy is to be computed. An auxilary program cart2bat shipped with pycentre ( python package can be used to generate a BAT format file from topology and trajectory files generated using popular Molecular Dynamics programs e.g. AMBER, NAMD, CHARMM, ACEMD, GROMACS.

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SK Panday and I Ghosh. "Application and Comprehensive Analysis of Neighbor Approximated Information Theoretic Configurational Entropy Methods to Protein–Ligand Binding Cases", J. Chem. Theory Comput. 2020, DOI: 10.1021/acs.jctc.0c00764