Our Research
Our research focuses on the innovation of multiscale modeling for the discovery of new molecules and materials for biomedical applications. We aim to elucidate the critical structure-mechanism-function relationships of chemical and biological molecules, and provide rational guide to design new medicines and materials.
Our current projects include the studies of small molecules and biologics (peptides and DNAs), as well as supramolecular materials, ranging from microscopic (~angstrom, ~nanosecond) to mesoscopic scales (~millimeter, ~millisecond).
Contact Us
The Li Research GroupRHPH 552
575 W Stadium Avenue
Purdue University
West Lafayette, IN 47907
Phone: (765)494-5514
Multiscale Modeling for New Medicines
To achieve their biological functions, proteins often require interactions with the environment and their partners. We are studying how medically important peptides and proteins interact with other peptides/proteins, lipids, sugars, and small molecules at a variety of length and time scales.
Multiscale Modeling for New Materials
Many supramolecular materials have intriguing shapes, properties, and functions. To better design self-assembled materials for biomedicinal applications, we are developing multiscale methods to model their structures and dynamics, as well as to explore their assembly processes.
Multiscale Theory and Methodology
We endeavor to access larger biological/material complexes and longer chemical processes, with innovative multiscale modeling approaches. One key idea is to change the modeling resolutions based on the needs. With smooth transitions between different resolutions, we are constructing new multiscale theory and methodology.
News
We have moved to the department of Medicinal Chemistry and Molecular Pharmacology at Purdue University.
We are looking for 4+ new postdocs that are interested in computer-aided drug discovery and multiscale modeling. See the detailed description.
Jianing received the 2020 NSF CAREER award.
Jianing received the 2019 OpenEye Junior Faculty Award of ACS COMP Division.
Jiaing received the 2019 Burroughs Wellcome Fund Collaborative Research Award.
Our joint application "Nanotechnology for Assessing Saffron Quality: Advanced Tools for an Emerging High-value Crop” is funded by USDA!
Our NIH R01 application "Structure, Mechanism, and Regulation of PACAP/VIP GPCR Subtypes" is awarded (1R01GM129431)!