TIES 2.0: A Dual-Topology Open Source Relative Binding Free Energy Builder with Web Portal

[Image: see text] 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...

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Detalles Bibliográficos
Autores principales: Bieniek, Mateusz K., Wade, Alexander D., Bhati, Agastya P., Wan, Shunzhou, Coveney, Peter V.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9930115/
https://www.ncbi.nlm.nih.gov/pubmed/36719676
http://dx.doi.org/10.1021/acs.jcim.2c01596

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9930115/
https://www.ncbi.nlm.nih.gov/pubmed/36719676
http://dx.doi.org/10.1021/acs.jcim.2c01596

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