Fluorescent proteins

Histidine-assisted reduction of arylnitrenes upon photo-activation of phenyl azide chromophores in GFP-like fluorescent proteins

“…A computational study by Safaei et al 20 In this work, we study the reactions of the nitrene intermediates (denoted here as sfGFP 66nF and Venus 66nF ) as part of the photochemistry of the phenyl azide variants of sfGFP and Venus using modern computational molecular modeling methods. Specifically, we use quantum mechanics/molecular mechanics (QM/MM) 21 and molecular dynamics (MD) with QM/MM potentials (QM/MM MD) 22 to estimate the reaction energy profiles and to reveal mechanisms of formation of the phenylamine chromophores.…”