The Computational Structural Biology and Molecular Biophysics Group seeks to characterize the structural and dynamical properties of macromolecular systems that furnish their biological function. We employ molecular modeling and simulation technologies to investigate various biomolecular systems at an atomic resolution and to reveal molecular events and processes that are fundamental to their function. Given the unparalleled temporal and spatial resolutions offered by these technologies, the knowledge acquired by these studies is highly complementary to that derived from experimental approaches, thus, allowing one to develop a more complete picture of the mechanism of function of biomolecular systems. In short, we strive to understand how biomolecules work!
Our Group Leader is Emad Tajkorshid, J.W. Hastings Endowed Chair of Biochemistry and Director of NIH Center for Macromolecular Modeling and Bioinformatics.
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Mitochondrial Nucleotide Exchange by AAC
GlpT, glycerol-3-phosphate:phosphate antiporter, is among the few structurally known members of Major Facilitator Superfamily. Alternating -access mechanism, which asserts that the single binding site of the transporter is only accessible from either side of the membrane simultaneously, has been proposed. Our simulations captured spontaneous substrate recruitment from the opening of the lumen of GlpT and conformational changes induced by substrate binding that are consistent with the alternating-access mechanism.