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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...
Autores principales: | Yu, Yang, Wang, Zhe, Wang, Lingling, Tian, Sheng, Hou, Tingjun, Sun, Huiyong |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Springer International Publishing
2022
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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 |
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