TIES

TIES is a python library for the relative binding free energy (RBFE) calculations.

Specifically, TIES superimposes ligands and prepares the input files for molecular dynamics simulations. These simulations can be carried out with either NAMD or OpenMM using the package TIES_MD.

For the details about the protocol and its validation please refer to the following publications:

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, 17(2), 1250-1265.
https://doi.org/10.1021/acs.jctc.0c01179

Available on https://pubs.acs.org/doi/abs/10.1021/acs.jctc.0c01179

Note

TIES20 is validated and uses continuous testing. However, it is under active development and minor changes in the interface can take place. Any feedback and raised issues are appreciated.