PopShift: A thermodynamically sound approach to estimate binding free energies by accounting for ligand-induced population shifts from a ligand-free MSM

Obtaining accurate binding free energies from in silico screens has been a longstanding goal for the computational chemistry community. However, accuracy and computational cost are at odds with one another, limiting the utility of methods that perform this type of calculation. Many methods achieve m...

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Detalles Bibliográficos
Autores principales: Smith, Louis G., Novak, Borna, Osato, Meghan, Mobley, David L., Bowman, Gregory R.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Cold Spring Harbor Laboratory 2023
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10370083/
https://www.ncbi.nlm.nih.gov/pubmed/37503302
http://dx.doi.org/10.1101/2023.07.14.549110

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10370083/
https://www.ncbi.nlm.nih.gov/pubmed/37503302
http://dx.doi.org/10.1101/2023.07.14.549110

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