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Identifying and overcoming the sampling challenges in relative binding free energy calculations of a model protein:protein complex

Relative alchemical binding free energy calculations are routinely used in drug discovery projects to optimize the affinity of small molecules for their drug targets. Alchemical methods can also be used to estimate the impact of amino acid mutations on protein:protein binding affinities, but these c...

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Detalles Bibliográficos
Autores principales:	Zhang, Ivy, Rufa, Dominic A., Pulido, Iván, Henry, Michael M., Rosen, Laura E., Hauser, Kevin, Singh, Sukrit, Chodera, John D.
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/PMC10028896/ https://www.ncbi.nlm.nih.gov/pubmed/36945557 http://dx.doi.org/10.1101/2023.03.07.530278

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