Lujia·Lab was established in November 2016 relying on School of Chemistry and Molecular Engineering of East China Normal University and Center for Theoretical and Computational Chemistry of New York University Shanghai. The main research interests of  Lujia·Lab are enzyme dynamic mechanism analysis, accurate design and application development. Enzymes are typical biomacromolecules, functioning the catalysis in most of the life processes. Therefore, having a deep understanding about their catalytic mechanisms is of great significance for the cognition of living processes, causes of diseases, and the research on diagnosis and treatment methods. Meanwhile, enzymes are at the heart of green biosynthesis, similar to the chips in electrical devices. Precisely designing enzymes that meet the needs of industrial production weighs great value in the fields of chemical engineering, biomedicine, and food industry. The chemical reactions catalyses achieved by enzymes containing millions of atoma at the quantum level, involve complex physical, chemical, and biological processes, which makes the research significant but extremely challenging, and a hot but difficult area in frontier study.

Lujia·Lab is the first to focus on the functional design of enzymes and other proteins in China. Up to now, we have built a complete research system of structural cognition – mechanism analysis – accurate design – application development, fully integrating theoretical calculations, artificial intelligence, biochemistry, synthetic biology, chemical catalysis, and other multidisciplinary technical means to carry out relevant research in all aspects. A perfect platform combining theoretical calculations and practical experiments has been established. For theoretical calculations, the laboratory has more than 10 nodes of CPU and GPU computing clusters, and owns accounts on national large-scale computer groups such as Tianhe-2. We also deploy a number of quantum chemistry and molecular dynamics calculation softwares such as Schrodinger, Amber, Gromacs, Gaussian, etc., as well as ETSS, ESDS and other enzyme molecular design software developed by the research group. For practical experiments, Lujia·Lab equips with PCR, AKTA protein purification instrument, multi-layer shaker, anaerobic reactor, HPLC, P2 standard biosafety laboratory, carbon dioxide shaker, and shares cryo-electron microscopy platform of East China Normal University and New York University Shanghai. The main research contents listed as follows:

A. High-resolution protein structure analysis and key transition state capture of catalytic reactions based on protein crystallization and cryo-electron microscopy.

B. Development of protein quantum computing, molecular simulation and precise design theory and tools that integrate theoretical calculation and artificial intelligence.

C. Construction of eukaryotic and prokaryotic expression systems for Escherichia coli, Bacillus subtilis, yeast, insect and mammalian cells.

D. Synthetic biology, molecular basic cognition of green biotransformation process, high-performance enzyme molecular design and industrial application development.

E. Application of protein molecular design: molecular design of artificial protein materials, structural and functional mechanism analysis and molecular design of antibody vaccines.