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 compounds, and provide rational guide to help drug discovery and materials design.

Our current projects include the studies of peptide and protein assemblies, protein-sugar interactions, as well as organic, inorganic and hybrid materials, ranging from microscopic (~angstrom, ~nanosecond) to mesoscopic scales (~millimeter, ~millisecond).

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Contact Us

The Li Research Group
Department of Chemistry
The University of Vermont
Burlington, VT 05405
Phone: (802) 656-0251

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 organic molecules at a variety of length and time scales.

Multiscale Modeling of New Materials

Many organic, inorganic and hybrid materials have intriguing properties and potential applications. To better design and optimize new materials, we are applying robust multiscale methods to model their structures and dynamics, as well as to explore their assembly processes.

Multiscale Theory and Methodology

We endeavor to access large biological/material complexes and long chemical processes, using new ways of multiscale modeling. One of our key ideas is to adapt the model resolutions based on the needs. For a smooth transition between different resolutions, we are constructing new multiscale theory and methodology.


Our joint publications have been accepted by Nature Chemistry (impact factor=25.87) and Trends in Pharmacological Sciences (impact factor=12.80).

We have our ACS PRF proposal funded!

Congratulations on the acceptance of our article "Conformational Transitions of the Pituitary Adenylate Cyclase-Activating Polypeptide Receptor, a Human Class B GPCR" in Scientific Reports. It is the fifth paper from us this year!

We have moved into the new Discovery building.

Congratulations to our graduate student Xiaochuan Zhao for receiving the Outstanding Young Researcher Award from the CBSB17 workshop.

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