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.
View Publication »
Go to ligands and generate the hybrids
Simulate the hybrids with the ties_md
package with support for NAMD or OpenMM
Analyse the results with ties_ana
For general information about TIES please see TIES-service
Below are some other recent publications from the UCL Centre for Computational Sciences. To view a full
list visit their website.
Bieniek, M. K., Bhati, A. P., Wan, S., & Coveney, P. V. (2021).
TIES 20: Relative Binding Free Energy with a Flexible Superimposition
Algorithm and Partial Ring Morphing. Journal of Chemical Theory and Computation,
P. V. Coveney, D. Groen and A. G. Hoekstra, “Reliability and
reproducibility in computational science: implementing validation, verification and uncertainty
quantification in silico”, Phil. Trans. R. Soc. A. 379, 20200409 (2021),
S. Wan, R. C. Sinclair and P. V. Coveney, “Uncertainty quantification in classical molecular
dynamics”, Phil. Trans. R. Soc. A. 379, 20200082 (2021),
A. Bhati, S. Wan, D. Wright, P. V. Coveney, "Rapid, accurate, precise and reliable relative
free energy prediction using ensemble based thermodynamic integration", Journal of Chemical
Theory and Computation, 13 (1), 210–222 (2017),