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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...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2023
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| 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 |