Matches in SemOpenAlex for { <https://semopenalex.org/work/W3094828144> ?p ?o ?g. }
- W3094828144 endingPage "20190128" @default.
- W3094828144 startingPage "20190128" @default.
- W3094828144 abstract "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 receptors, members of a subclass of the GPCR (G protein-coupled receptor) superfamily. Our predicted binding free energies, calculated using ESMACS, show a good correlation with previously reported experimental values of the ligands studied. Relative binding free energies, calculated using TIES, accurately predict experimentally determined values within a mean absolute error of approximately 1 kcal mol −1 . Our methodology may be applied widely within the GPCR superfamily and to other small molecule–receptor protein systems." @default.
- W3094828144 created "2020-11-09" @default.
- W3094828144 creator A5000998820 @default.
- W3094828144 creator A5010182247 @default.
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- W3094828144 creator A5066932343 @default.
- W3094828144 creator A5067577484 @default.
- W3094828144 creator A5080572714 @default.
- W3094828144 date "2020-10-16" @default.
- W3094828144 modified "2023-10-12" @default.
- W3094828144 title "Hit-to-lead and lead optimization binding free energy calculations for G protein-coupled receptors" @default.
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- W3094828144 doi "https://doi.org/10.1098/rsfs.2019.0128" @default.