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Position: Professor
Education
Ph.D., Biochemistry and Molecular Biophysics, Columbia University, 1988
M.D., Columbia University College of Physicians and Surgeons, 1989
Email: gilson@umbi.umd.edu
Homepage: Gilson Lab
Voice: (240) 314-6217
FAX: (240) 314-6255
Mailing info CARB Faculty Directory
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Research Overview
Molecular Recognition
Most cellular functions involve binding of two or more specific molecules such as proteins, nucleic acids and/or small organic molecules. In addition, most drugs work by binding to a specific target molecule and modulating its function. For example, the HIV protease inhibitors used to treat AIDS are small molecules that bind and block the function of an enzyme that the AIDS virus uses to replicate itself. The association of two specific molecules with each other, within the complex mixture of molecules that exists within the cell, is known as molecular recognition.
Because of its importance in biology and medicine, there is widespread interest in understanding what causes two molecules to bind. Moreover, the ability to design molecules that will bind to other, targeted molecules, like HIV protease, would be of enormous value in the development of new drugs, as well as in a wide range...
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Research Description
Research Areas: Theory, Molecular Modeling and Molecular Design
Research Interests: Molecular recognition, Computer-aided drug design, Host-guest chemistry
Our work focuses on the application of theory, computer models, and informatics to noncovalent binding and molecular recognition. We are particularly interested in developing software and data resources that will be of value in understanding these phenomena and in designing molecules that bind to specific targets. See our publications for more information on the material below.
The support of the NIH's National Institute of General Medical Sciences is gratefully acknowledged.
Research Highlights
Development of mutual information expansion method of extracting entropy from molecular simulations.
Demonstration that an ultrahigh-affinity host-guest complexes achieves affinity by overcoming entropy-energy compensation.
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Representative Publications
Killian,B.J., Kravitz,J.Y., and Gilson,M.K. Extraction of
configurational entropy from molecular simulations via an
expansion approximation. J. Chem. Phys., 127:024107, 2007.
Gilson,M.K. and Zhou,H-X Calculation of protein-ligand binding affinities.Ann. Rev. Biophys. Biomol. Struct. 2007, 36:21-42, 2007.
Chang,CE, Chen, W., and Gilson, M.K. Ligand configurational entropy and protein binding. Proc. Nat. Acad. Sci. USA, 1534-1539, 2007.
Chellappan,S., Kairys,V., Fernandes,M.X., Schiffer,C. and Gilson,M.K. Evaluation of the Substrate Envelope Hypothesis for Inhibitors of HIV-1 Protease. Proteins: Struct. Funct. Bioinf 68:561-567, 2007.
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