Edward Bertaccini

Alchemical Free Energy Perturbation Predicts Relative Binding Affinities of Propofol Analogs and Etomidate Stereoisomers at the GABAAR

Abstract General anesthetics such as propofol and etomidate exert their clinical effects primarily through positive allosteric modulation of γ-aminobutyric acid type A receptors (GABAAR). Despite decades of research, the quantitative structure–activity relationships governing ane...