Tonglei Li

Title:

Professor

PhD Granting Institution:

Purdue University

Contact:

Email Address: tonglei@purdue.edu
Office Phone: 765-494-1451
Lab Website Link: https://www.ipph.purdue.edu/directory/tonglei

Primary Training Group:

Computational and Systems Biology

Secondary Training Groups:

Biomolecular Structure and Biophysics, Biotechnology

Research Areas:

Multiscale Modeling and Simulation for Drug Development: Over the last few years, we have integrated molecular modeling and simulation with continuum dynamics and pharmacokinetics modeling. For example, one area is to simulate local drug transport and absorption with fluid dynamics and predict system exposure of drug molecules. Another study is to investigate protein stability under hydrodynamic stress. Our research interests lie in integration of macro-, meso-, and microscale modeling and simulation methods for understanding the in vivo fate of drug products. Deep Learning for Drug Discovery and Development: We have exploited the hard and soft acids and bases principle (HSAB) within the conceptual density functional theory (CDFT) framework to characterize the locality and strength of intermolecular interactions. The efforts have led to our recent development of a novel concept to depict molecules in the context of molecular interaction. It allows us to utilize deep learning and develop predictive models of molecular properties and functionalities. The concept also permits de novo design of molecules.

Current Projects:

Coding, modeling, computing, and simulating to develop new, effective, and safe drug products