Relative binding free energy (RBFE) calculations are widely used to aid the process of drug discovery. TIES, Thermodynamic Integration with Enhanced Sampling, is a dual-topology approach to RBFE calculations with support for NAMD and OpenMM molecular dynamics engines. The protocol emphasizes the importance of multi-replica sampling followed by uncertainty quantification to improve the reproducibility of such transformations. In this TIES 2.0 release, we present the open source software suite consisting of TIES, TIES_MD and an accompanying web portal (ccs-ties.org). The web portal implements a scalable architecture in the form of a queueing system, allowing for simple resource addition and removal. Furthermore, it utilizes a flexible decoupled interface, opening the door for further integrations, bringing us one step closer to executing the entire RBFE protocol with just a few clicks. The software has been thoroughly validated on publicly available datasets.

TIES 2.0: A dual-topology open source relative binding free energy builder with web portal

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