A highly accurate metadynamics-based Dissociation Free Energy method to calculate protein–protein and protein–ligand binding potencies

Although seeking to develop a general and accurate binding free energy calculation method for protein–protein and protein–ligand interactions has been a continuous effort for decades, only limited successes have been obtained so far. Here, we report the development of a metadynamics-based procedure...

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Detalles Bibliográficos
Autores principales: Wang, Jing, Ishchenko, Alexey, Zhang, Wei, Razavi, Asghar, Langley, David
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2022
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8821539/
https://www.ncbi.nlm.nih.gov/pubmed/35132139
http://dx.doi.org/10.1038/s41598-022-05875-8

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8821539/
https://www.ncbi.nlm.nih.gov/pubmed/35132139
http://dx.doi.org/10.1038/s41598-022-05875-8

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