Ligand Binding Free Energies with Adaptive Water Networks: Two-Dimensional Grand Canonical Alchemical Perturbations

[Image: see text] Computational methods to calculate ligand binding affinities are increasing in popularity, due to improvements in simulation algorithms, computational resources, and easy-to-use software. However, issues can arise in relative ligand binding free energy simulations if the ligands co...

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Detalles Bibliográficos
Autores principales: Bruce Macdonald, Hannah E., Cave-Ayland, Christopher, Ross, Gregory A., Essex, Jonathan W.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2018
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6293443/
https://www.ncbi.nlm.nih.gov/pubmed/30451501
http://dx.doi.org/10.1021/acs.jctc.8b00614

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6293443/
https://www.ncbi.nlm.nih.gov/pubmed/30451501
http://dx.doi.org/10.1021/acs.jctc.8b00614

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