Abstract:
Fluorescent proteins are ubiquitous and powerful tools in chemical biology, imaging and sensing. Despite this, the underlying relationships between the electronic structure of the chromophore, the atomic-level details of the protein structure, and the final fluorescence output remain largely unclear. Computational chemistry can provide atomic and electronic details that connect populations of structures to experimentally observed photophysical effects, allowing for a deeper understanding of the relationship between protein structure and chromophore behavior. In this work, we apply dynamics calculations at various levels of theory, including classical molecular dynamics and combinations of multireference quantum mechanical methods, to investigate the underlying electronic-structure-function relationships of the chromophore to the protein environment. We describe our approach for developing new anion detectors formulated from mNeonGreen and cgreGFP in collaboration with experimental groups and the effect of targeted mutations on the fluorescence quantum yield on FusionRed. These new insights can be used for the development of new fluorescent protein sensors and improved rational design.
Biography:
Alice R. Walker obtained her B.S. from the University of Michigan-Dearborn, and her Ph.D. from the University of North Texas with Professor. G. Andrés Cisneros. She studied the applications of molecular dynamics and QM/ MM on various disease related proteins and enzymes. She then combined this expertise with her postdoctoral work with Professor Todd Martίnez at Stanford University, where she studied the effects of light and photoreactivity on a number of condensed phase and biological systems. She is currently an Assistant Professor in the Department of Chemistry at Wayne State University, where her group develops and applies computational techniques to the study of complex molecules, including carbohydrates and fluorescent systems, to understand and improve biological imaging.
Seminar Series by the NYU-ECNU Center for Computational Chemistry at NYU Shanghai
This event is open to the NYU Shanghai, NYU, ECNU community and the computational chemistry community.