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Predicting the mutation effects of protein–ligand interactions via end-point binding free energy calculations: strategies and analyses

Protein mutations occur frequently in biological systems, which may impact, for example, the binding of drugs to their targets through impairing the critical H-bonds, changing the hydrophobic interactions, etc. Thus, accurately predicting the effects of mutations on biological systems is of great in...

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Detalles Bibliográficos
Autores principales: Yu, Yang, Wang, Zhe, Wang, Lingling, Tian, Sheng, Hou, Tingjun, Sun, Huiyong
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9392442/
https://www.ncbi.nlm.nih.gov/pubmed/35987841
http://dx.doi.org/10.1186/s13321-022-00639-y