Hit-to-lead and lead optimization binding free energy calculations for G protein-coupled receptors

We apply the hit-to-lead ESMACS (enhanced sampling of molecular dynamics with approximation of continuum solvent) and lead-optimization TIES (thermodynamic integration with enhanced sampling) methods to compute the binding free energies of a series of ligands at the A(1) and A(2A) adenosine receptor...

Descripción completa

Detalles Bibliográficos
Autores principales: Wan, Shunzhou, Potterton, Andrew, Husseini, Fouad S., Wright, David W., Heifetz, Alexander, Malawski, Maciej, Townsend-Nicholson, Andrea, Coveney, Peter V.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society 2020
Materias:
Articles
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7653344/
https://www.ncbi.nlm.nih.gov/pubmed/33178414
http://dx.doi.org/10.1098/rsfs.2019.0128

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7653344/
https://www.ncbi.nlm.nih.gov/pubmed/33178414
http://dx.doi.org/10.1098/rsfs.2019.0128

Ejemplares similares