Investigating the Multiscale Beauty of Chemistry

Our Research

Our research focuses on the innovation of multiscale modeling to understand complex chemical systems. 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 peptide/protein assemblies, protein-drug interactions, as well as bioinspired, organic, and hybrid materials, ranging from microscopic (~angstrom, ~nanosecond) to mesoscopic scales (~millimeter, ~millisecond).

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Contact Us

The Li Research Group
Discovery W307 & W309
82 Univerity Place
The University of Vermont
Burlington, VT 05405
Phone: (802) 656-3125

Multiscale Modeling of Biocomplexes

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 of New Materials

Many supramolecular materials have intriguing shapes, properties, and functions. To better design materials for applications to biomedicine, catalysis, and sensing, 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, by creating new ideas of multiscale modeling. One of our key ideas is to change the modeling resolutions based on the needs. With smooth transitions between different resolutions, we are constructing new multiscale theory and methodology.


Jianing received the 2020 NSF CAREER award.

Jianing received the 2019 OpenEye Junior Faculty Award of ACS COMP Division. She will present our latest progress in multiscale modeling of peptide self-assembly at the ACS National Meeting at San Diego.

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)!

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