Project Grant 2338804

The National Science Foundation (NSF) awarded a 5-year, $430,413 CAREER grant to Wayne State University for a project titled "COMPUTATIONAL DESIGN OF FLUORESCENT PROTEINS WITH MULTISCALE EXCITED STATE QM/MM METHODS." The project, funded under NSF's Mathematical and Physical Sciences (CFDA 47.049) program, aims to advance the understanding and rational design of new fluorescent protein sensors. The research will use classical molecular dynamics, excited state quantum mechanical/molecular mechanical (QM/MM) dynamics, and machine learning to investigate the relationship between protein structure and the photophysics of fluorescent protein chromophores. This work is expected to support the development of new monomeric, red anion sensors, tunable photoswitchable dimers, and potentially establish generally applicable design principles for creating novel fluorescent protein sensors. The project also includes undergraduate research experiences in computational chemistry.