Modeling Light-Induced Chromophore Hydration in the Reversibly Photoswitchable Fluorescent Protein Dreiklang

• Published in: Molecules (Basel, Switzerland) Vol. 28; no. 2; p. 505
• Main Authors: Grigorenko, Bella L., Polyakov, Igor V., Nemukhin, Alexander V.
• Format: Journal Article
• Language: English
• Published: Switzerland MDPI AG 04.01.2023; MDPI
• Subjects: Crystal structure; excited-state properties; fluorescent proteins; Geometry; Green Fluorescent Proteins - chemistry; Hydration; hydration reaction; Light; Luminescent Proteins - chemistry; molecular modeling; photoswitching; protein Dreiklang; Proteins; Wire; hydration reaction; fluorescent proteins; molecular modeling; quantum chemistry; conical intersection points; excited-state properties; QM/MM; photoswitching; protein Dreiklang

We report the results of a computational study of the mechanism of the light-induced chemical reaction of chromophore hydration in the fluorescent protein Dreiklang, responsible for its switching from the fluorescent ON-state to the dark OFF-state. We explore the relief of the charge-transfer excite...