Pengfei Li
Pengfei Li

Research Collaborator | 2023 - Present


Pengfei Li is an Assistant Professor in the Department of Chemistry and Biochemistry at Loyola University Chicago. Pengfei completed his Bachelor of Science in Chemistry at Xiamen University in 2011, followed by a Ph.D. in Chemistry from Michigan State University in 2016. He furthered his academic journey by serving as a Postdoctoral Research Associate at the University of Illinois at Urbana-Champaign from September 2016 to December 2017. Subsequently, he continued his research as a Postdoctoral Associate at Yale University from January 2018 to August 2020.

Pengfei Li’s research interests encompass the intricate world of metal ions in biological processes. He specializes in theoretical and computational studies that bridge the gap between biochemistry and inorganic chemistry. The overarching objectives of his research group are to uncover fundamental mechanistic insights into essential metalloproteins and leverage this understanding to design molecules for catalytic, material, and biomedical applications. A particular focus lies in developing accurate and efficient computational models as tools for their research.

Metallodrugs and metalloenzyme inhibitors represent crucial classes of medicines influenced by metal-ligand interactions. Pengfei Li’s group is dedicated to developing artificial intelligence-assisted polarizable models. These models aim to predict the energetic properties of metal ion-containing systems with high accuracy, cost-effectiveness, and excellent transferability. Such models have diverse applications, including mechanistic studies of metallodrugs and metalloenzymes, as well as the design of innovative medicines in these categories.

Additionally, the group employs theoretical and computational tools to investigate the fundamental mechanisms of vital metalloproteins, such as calcium-binding proteins and nitrogenase. Their research extends to molecular design optimizations based on insights gained from studying ion-binding and ligand-binding mechanisms. This research holds significant promise in providing biomedical solutions for various diseases.

For more detailed information about his research, please visit his external webpage here.

Joint Projects

1. Advancing Physical Chemistry Education through Student-Centered Design and Constructivist Epistemology (2023 - 2024)