Lei Shi, Ph.D., Investigator - Principal Investigators - The Intramural Research Program of the National Institute on Drug Abuse

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Lei Shi, Ph.D., Investigator


Triad Technology Center
Room 1100
333 Cassell Drive
Baltimore, MD 21224

Phone: 443-740-2774


Lei Shi, Ph.D., Investigator

Chief, Computational Chemistry and Molecular Biophysics Unit

Post-doctoral Training - Center for Molecular Recognition, Columbia University Medical Center (advisor: Dr. Jonathan A. Javitch), 2003

Ph.D. - Pharmacology, Columbia University Medical Center (Dissertation advisor: Dr. Jonathan A. Javitch), 2002

B.S. - Biochemistry and Molecular Biology, Beijing University, 1996


Membrane proteins (MP) initiate intracellular signaling pathways, control the flow of energy and materials in and out of the cell, and thereby account for more than 30% of the entire proteome and 40% of drug targets. Research interests in the lab are focused on identifying common and specific structural basis of MP functions to advance the mechanistic understanding of key cellular processes, from the disparate yet intertwined perspectives of functional mechanisms and molecular recognition. Using a combined approach of computational and experimental analysis, we are interested in elucidating the atomistic details of allosteric conformational transitions and propagations during signal transduction and transport processes. In particular, we investigate the critical structural and dynamic elements that determine ligand binding specificities, the interactions among MP and their coupled proteins, and the associations of MP with the lipid bilayer. The findings allow us to rationally optimize existing and develop new compounds that shift the conformational equilibrium of MP, which will facilitate functional studies and lead to novel drug discovery.

Selected Publications:

View more publications at PubMed.

More about Dr. Shi

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The National Institute on Drug Abuse (NIDA), is part of the National Institutes of Health (NIH), the principal biomedical and behavioral research agency of the United States Government. NIH is a component of the U.S. Department of Health and Human Services.

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