Combining Machine Learning and Enhanced Sampling Techniques for Efficient and Accurate Calculation of Absolute Binding Free Energies

[Image: see text] Calculating absolute binding free energies is challenging and important. In this paper, we test some recently developed metadynamics-based methods and develop a new combination with a Hamiltonian replica-exchange approach. The methods were tested on 18 chemically diverse ligands wi...

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Detalles Bibliográficos
Autores principales: Evans, Rhys, Hovan, Ladislav, Tribello, Gareth A., Cossins, Benjamin P., Estarellas, Carolina, Gervasio, Francesco L.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2020
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7467642/
https://www.ncbi.nlm.nih.gov/pubmed/32427471
http://dx.doi.org/10.1021/acs.jctc.0c00075

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7467642/
https://www.ncbi.nlm.nih.gov/pubmed/32427471
http://dx.doi.org/10.1021/acs.jctc.0c00075

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