Performs mRMR algorithm on molecular dynamics simulation data. Used to choose pairs of residues for DEER experiments.
This method has now been published as part of:
Refinement of Highly Flexible Protein Structures using Simulation‐Guided Spectroscopy
Jennifer M. Hays, Marissa K. Kieber,Jason Z. Li, Ji In Han, Linda Columbus, Peter M. Kasson
Angewandte Chemie, 2018 doi: 10.1002/anie.201810462