Characterizing 3,5-difluoro-4-hydroxybenzylidene imidazolinone (DFHBI) Electron Distribution and its Effect on Fluorescence

Ishraq Wasif
Ishraq Wasif

Ishraq Wasif is a rising sophomore at Wesleyan, majoring in Physics and minoring in Chemistry. Wasif grew up in Bridgeport, CT, for most of his life but was initially born in Bangladesh. He has always had a passion for the STEM field, particularly in the Engineering discipline. Technological and scientific changes changing life in the future for the better always fascinated him. For him taking engineering-related courses in high school like chemistry, physics, and math was essential. He went to the Fairchild Wheeler Inter-district Magnet Campus, where he studied Aerospace/Hydrospace and Physical Engineering. After graduating and enrolling at Wesleyan, he joined Smith Lab in the fall semester of his freshman year, interested in conducting research in the Chemistry department. Outside of school life, Wasif plays soccer and is an active thrill seeker. One of his biggest goals is to get his skydiving license before graduating college. After Wesleyan, he plans to get a job in an engineering-related field hopefully close to his hometown of Bridgeport.

Abstract: My study draws on changes to a chromophore’s electron distribution (in the ground and excited states) effectiveness to its brightness. After the consumption of a photon, the atoms’ partial charges in DFHBI move. DFHBI is membrane permeable and nontoxic fluorogenic, which generates fluorescence upon binding. The DFHBI shows insignificant fluorescence in solution. Using existing quantum mechanics simulations in Professor Smith’s lab, I would discover how the partial charges are changed and then see how they might alter the MD simulations. The DFHBI ligand has a -1 net charge, and it varies from one ring to another. When the chromophore consumes a photon, it kicks an electron into a higher energy state fluorescence happens. If that electron discharges a photon, it carries out an electron and eases back down to its ground state. When the electron is in a higher state, we can tell that the other electrons shift around, which will change the electron density around the atoms. By simulating electrons in the ground and excited states, we can change the partial charges on the DFHBI ligand to observe the shift in electrons. The use of computational simulation and modeling in Smith Lab will provides extraordinary detail to solve this question. This study’s overarching goal is to understand better how the protein movement is remotely controlled by nature and allows rational manipulation for therapeutic or synthetic applications.


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