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

该奖项全部或部分根据2021年美国救援计划法案（公法117-2）资助。巴勃罗Unzueta被授予NSF数学和物理科学上升博士后研究奖学金（NSF MPS-Ascend），以开展与扩大STEM中代表性不足的群体参与有关的研究和活动计划。Uzueta博士的奖学金支持在赞助科学家的指导下进行的题为“MPS-Ascend：阐明绿色荧光蛋白的设计规则”的研究项目。该研究金的主办机构是斯坦福大学，赞助科学家是托德马丁内斯博士。 本论文拟利用量子力学/分子模拟从头算分子动力学方法研究蛋白质口袋中的绿色荧光蛋白（GFP）发色团。实验，理论和机器学习（ML）之间的协作方法有可能为GFP提供新的见解。 最后，ML将用于构建一个生成模型，该模型使用精炼的理论和实验数据，重点关注模型询问时的人类可解释性和物理/化学直觉。成功实施拟议的工作将导致创建一个智能手机应用程序，提供语音控制的量子化学，2-D结构识别和交互式3-D模型。一个博士后导师网络的历史上被排斥的人也将建立，承认有前途的早期本科生从当地大学，以帮助他们沿着学术和专业轨道。这个奖项反映了NSF的法定使命，并已被认为是值得的支持，通过评估使用基金会的智力价值和更广泛的影响审查标准。

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.