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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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Pubblicato in:J Chem Theory Comput
Autori principali: Bieniek, Mateusz K., Bhati, Agastya P., Wan, Shunzhou, Coveney, Peter V.
Natura: Artigo
Lingua:Inglês
Pubblicazione: American Chemical Society 2021
Accesso online:https://ncbi.nlm.nih.gov/pmc/articles/PMC7876800/
https://ncbi.nlm.nih.gov/pubmed/33486956
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.0c01179
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