TIES is a software to superimpose ligands for further analysis developed by UCL's Centre for Computational Science. They recently published the paper "TIES 20: Relative Binding Free Energy with a Flexible Superimposition Algorithm and Partial Ring Morphing" in the JCTC.

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Getting started

  1. Go to ligands and generate the hybrids
  2. Simulate the hybrids with the ties_md package with support for NAMD or OpenMM
  3. Analyse the results with ties_ana
For general information about TIES please see TIES-service

UCL's Centre for Computational Science

TIES was developed by Professor Peter Coveney's team at UCL's Centre for Computational Science.


Below are some other recent publications from the UCL Centre for Computational Sciences. To view a full list visit their website.