MPS-Ascend: Elucidating the Design Rules of Green Fluorescent Protein

Unzueta, Pablo Andres, Riverside CA

Investigators

Abstract

This award is funded in whole or in part under the American Rescue Plan Act of 2021 (Public Law 117-2). Pablo Unzueta is awarded a NSF Mathematical and Physical Sciences Ascending Postdoctoral Research Fellowship (NSF MPS-Ascend) to conduct a program of research and activities related to broaden participation by groups underrepresented in STEM. This fellowship to Dr. Uzueta supports the research project entitled " MPS-Ascend: Elucidating the Design Rules of Green Fluorescent Protein", under the mentorship of a sponsoring scientist. The host institution for the fellowship is Stanford University, and the sponsoring scientist is Dr. Todd Martinez. The proposed work intends to use Quantum Mechanical/Molecular Modeling ab initio molecular dynamics to study the green fluorescent protein (GFP) chromophore in the protein pocket. A collaborative approach between experiment, theory and machine learning (ML) has the potential to provide novel insights into GFP. Finally, ML will be used to construct a generative model which uses refined theoretical and experimental data with a focus on human interpretability and physical/chemical intuition upon model interrogation. Successful implementation of the proposed work will result in the creation of a smartphone app that provides voice-controlled quantum chemistry, 2-D structure recognition and interactive 3-D models. A postdoc mentoring network for historically excluded persons will also be constructed that recognizes promising early undergraduates from local colleges to aid them along academic and professional tracks. This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.