Lujia Lab Established in November 2016 under the auspices of the School of Chemistry and Molecular Engineering at East China Normal University and the New York University (Shanghai) Center for Theoretical and Computational Chemistry, the Lujia Lab focuses on elucidating dynamic molecular mechanisms, intelligent precision design, and industrial applications of functional biomacromolecules such as enzymes and protein-based materials.
Our research centers on "chip"-level core biocatalysts (e.g., enzymes) for synthetic biology and green biomanufacturing. We employ X-ray crystallography and cryo-EM to resolve atomic-resolution structural foundations of biological processes, apply QM/MD simulations to unravel quantum-level dynamic mechanisms, and develop AI-driven intelligent enzyme design platforms coupled with a novel biocatalytic components database. Our team conducts targeted design and applied research for industries including chemical engineering, biopharmaceuticals, and food technology, addressing interdisciplinary challenges at the intersection of multiscale systems, complexity, and dynamic processes to push the boundaries of functional biomacromolecule design.
Publication Highlight
The article *"NAC4ED: A High-Throughput Computational Platform for Rational Design of Enzyme Activity and Substrate Selectivity"* by Lujia Zhang’s team at East China Normal University was officially published online in mLife on December 31, 2024.
NAC4ED represents the first NAC-based model designed for high-throughput enzyme mutagenesis, now publicly available as an open-access tool for researchers.
On March 28, 2025, the journal mLife will host an academic symposium titled "AI and Enzyme Engineering," bringing together numerous leading scholars online to explore interdisciplinary innovations at the intersection of artificial intelligence and enzyme engineering. During the event, Professor Lu-Jia Zhang will present the intelligent enzyme molecular design platform NAC4ED.
