Wenjun Xie

Wenjun Xie, Ph.D.

Assistant Professor

Department: Medicinal Chemistry
Business Phone: (352) 273-8846
Business Email: wenjunxie@ufl.edu

About Wenjun Xie

Wenjun Xie is currently an Assistant Professor of Medicinal Chemistry. He holds B.S. in chemistry and statistics, as well as a Ph.D. in physical chemistry, both awarded by Peking University. His postdoctoral endeavors were conducted at MIT and USC, the latter in collaboration with Dr. Arieh Warshel (Nobel Laureate). Dr. Xie’s research spans enzymology, enzyme engineering, computational chemistry, AI-driven drug discovery, gene editing and natural product biosynthesis.

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Teaching Profile

Courses Taught
2024-2025
PHA6467C Drug Design II

Research Profile

The Xie Lab is committed to exploring the mechanisms through which nature evolves efficient catalysts, with the goal of transforming enzyme engineering and drug discovery. We utilize a comprehensive set of tools that includes artificial intelligence, computational chemistry, and biochemistry assays. Our research benefits from the collaborative synergy between computational scientists, life scientists, and engineers, creating a welcoming and cooperative atmosphere for research. Our lab focuses on three main areas: (1) the evolution-catalysis relationship; (2) rational enzyme engineering; and (3) AI-driven drug discovery. For additional details, please visit our group’s website at https://evocatalysis.github.io.

Open Researcher and Contributor ID (ORCID)

0000-0002-3982-9305

Publications

2024
Exploring the Light-Emitting Agents in Renilla Luciferases by an Effective QM/MM Approach
Journal of the American Chemical Society. 146(20):13875-13885 [DOI] 10.1021/jacs.4c00963.
2024
Machine Learning-Driven Discovery and Structure–Activity Relationship Analysis of Conductive Metal–Organic Frameworks
Chemistry of Materials. [DOI] 10.1021/acs.chemmater.4c00229.
2024
Molecular basis of Gabija anti-phage supramolecular assemblies
Nature Structural & Molecular Biology. [DOI] 10.1038/s41594-024-01283-w.
2023
Enhancing luciferase activity and stability through generative modeling of natural enzyme sequences
Proceedings of the National Academy of Sciences. 120(48) [DOI] 10.1073/pnas.2312848120. [PMID] 37983512.
2023
Harnessing generative AI to decode enzyme catalysis and evolution for enhanced engineering
National Science Review. 10(12) [DOI] 10.1093/nsr/nwad331. [PMID] 38299119.
2022
Enhancing computational enzyme design by a maximum entropy strategy
Proceedings of the National Academy of Sciences. 119(7) [DOI] 10.1073/pnas.2122355119. [PMID] 35135886.
2022
Exploring the Role of Chemical Reactions in the Selectivity of Tyrosine Kinase Inhibitors
Journal of the American Chemical Society. 144(36):16638-16646 [DOI] 10.1021/jacs.2c07307. [PMID] 36044733.
2022
Natural Evolution Provides Strong Hints about Laboratory Evolution of Designer Enzymes
Proceedings of the National Academy of Sciences. 119(31) [DOI] 10.1073/pnas.2207904119. [PMID] 35901204.
2022
pH regulates potassium conductance and drives a constitutive proton current in human TMEM175
Science Advances. 8(12) [DOI] 10.1126/sciadv.abm1568. [PMID] 35333573.
2020
Characterizing chromatin folding coordinate and landscape with deep learning
PLOS Computational Biology. 16(9) [DOI] 10.1371/journal.pcbi.1008262. [PMID] 32986691.
2020
Single-molecule and in silico dissection of the interaction between Polycomb repressive complex 2 and chromatin
Proceedings of the National Academy of Sciences. 117(48):30465-30475 [DOI] 10.1073/pnas.2003395117. [PMID] 33208532.
2019
Molecular mechanism for NLRP6 inflammasome assembly and activation
Proceedings of the National Academy of Sciences. 116(6):2052-2057 [DOI] 10.1073/pnas.1817221116. [PMID] 30674671.

Education

Postdoctoral Associate
2020-2023 · University of Southern California
Postdoctoral Associate
2017-2020 · Massachusetts Institute of Technology
Ph.D. in Physical Chemistry
2017 · Peking University
B.S. in Chemistry and Statistics
2012 · Peking University

Contact Details

Phones:
Business:
(352) 273-8846
Emails:
Business:
wenjunxie@ufl.edu
Addresses:
Business Mailing:
PO Box 100485
GAINESVILLE FL 32610
Business Street:
MSB P6-29
1345 Center Drive
GAINESVILLE FL 32610