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Rapid, accurate, precise and reproducible ligand–protein binding free energy prediction

A central quantity of interest in molecular biology and medicine is the free energy of binding of a molecule to a target biomacromolecule. Until recently, the accurate prediction of binding affinity had been widely regarded as out of reach of theoretical methods owing to the lack of reproducibility...

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Vydáno v:Interface Focus
Hlavní autoři: Wan, Shunzhou, Bhati, Agastya P., Zasada, Stefan J., Coveney, Peter V.
Médium: Artigo
Jazyk:Inglês
Vydáno: The Royal Society 2020
Témata:
On-line přístup:https://ncbi.nlm.nih.gov/pmc/articles/PMC7653346/
https://ncbi.nlm.nih.gov/pubmed/33178418
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1098/rsfs.2020.0007
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