Bieniek, Mateusz K;
Wade, Alexander D;
Bhati, Agastya P;
Wan, Shunzhou;
Coveney, Peter V;
(2023)
TIES 2.0: A Dual-Topology Open Source Relative Binding Free Energy Builder with Web Portal.
Journal of Chemical Information and Modeling
10.1021/acs.jcim.2c01596.
(In press).
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Abstract
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 software has been thoroughly validated on publicly available datasets. Here we describe the open source software along with a web portal (https://ccs-ties.org) that enables users to perform such calculations correctly and rapidly.
| Type: | Article |
|---|---|
| Title: | TIES 2.0: A Dual-Topology Open Source Relative Binding Free Energy Builder with Web Portal |
| Location: | United States |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1021/acs.jcim.2c01596 |
| Publisher version: | https://doi.org/10.1021/acs.jcim.2c01596 |
| Language: | English |
| Additional information: | This work is licensed under a Creative Commons Attribution 4.0 International License (CC BY 4.0). |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry |
| URI: | https://discovery-pp.ucl.ac.uk/id/eprint/10164579 |
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