基本信息
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个人简介
Dr. Zhan’s main research interest is drug design, discovery, and development through integrated computational-experimental studies. Drugs designed and discovered in Dr. Zhan’s lab are either small molecules (such as inhibitors of enzymes or agonists/antagonists of receptor proteins or DNA-binding molecules etc.) or engineered proteins (mutants with significantly improved biological functions and/or increased circulation time in the body). In order to rationally design a drug, Dr. Zhan’s lab may perform whatever types of molecular modeling (including homology modeling and molecular docking), simulations (e.g. MD and Monte Carlo), calculations (e.g. QM, QM/MM, MM-PBSA, QM/MM-PBSA, FEP, and QM/MM-FEP etc.), statistical analysis (including QSAR and Artificial Neural Network), and molecular design (automated virtual screening and de novo design) that are necessary for a project. The computational design is followed by wet experimental tests (chemical synthesis, site-directed mutagenesis, protein expression, purification, in vitro activity assays, and in vivo tests etc.). These experiments are performed either in Dr. Zhan’s lab or in a close collaboration with internal and/or external experimental laboratories. Dr. Zhan’s unique “structure-and-mechanism-based drug design and discovery” efforts through integrated computational-experimental studies (supported by the NIH, NSF, DoD, and other organizations) have been very productive, leading to exciting discovery of novel, promising therapeutics. Two of the therapeutic agents are in Phase II human clinical trials. One has received the Breakthrough Therapy Designation by the FDA.
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