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TIES 20: Relative Binding Free Energy with a Flexible Superimposition Algorithm and Partial Ring Morphing

[Image: see text] The TIES (Thermodynamic Integration with Enhanced Sampling) protocol is a formally exact alchemical approach in computational chemistry to the calculation of relative binding free energies. The validity of TIES relies on the correctness of matching atoms across compared pairs of li...

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Detalles Bibliográficos
Autores principales:	Bieniek, Mateusz K., Bhati, Agastya P., Wan, Shunzhou, Coveney, Peter V.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2021
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7876800/ https://www.ncbi.nlm.nih.gov/pubmed/33486956 http://dx.doi.org/10.1021/acs.jctc.0c01179

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