Indira Shrivastava, Ph.D.
|
|
Ph.D. University of Pune, Chemistry | |
Contact3501 Fifth Avenue Phone: 412-383-5806 |
Research SummaryI am interested in analyzing the functional dynamics of biomolecular complexes, molecular modeling and simulation approaches. The computational models, I employ include elastic network models (ANM/GNM), Molecular Dynamics (MD) simulations, and Quantum chemical (QM) calculations. The aim is to analyze the 3-D structure of the protein, and its interactions with ligands and/or environment, as a function of space and time. The environment is always water molecules, and may include lipid bilayer, if the biomolecule happens to be a membrane protein. While the amplitudes of motions accessed by biomolecules range from Angstrom to nanometers, the timescales range from picoseconds to micro or even milliseconds. Considering the wide spatio-temporal ranges, it is not practical, to analyze structural dynamics using any single computational model. A judicious approach would be to apply a combination of multi-level computational models. I thus endeavor to help interpret experiments at an atomic level detail and suggest novel experiments, essentially supplementing existing knowledge. Recent Publications
Gasanov SE, Shrivastava IH, Israilov FS, Kim AA, Rylova KA, Zhang B, Dagda RK (2015) Naja naja oxiana Cobra Venom Cytotoxins CTI and CTII Disrupt Mitochondrial Membrane Integrity: Implications for Basic Three-Fingered Cytotoxins PLoS One. 10(6): e0129248
Chu CT, Ji J, Dagda RK, Jiang JF, Tyurina YY, Kapralov AA, Tyurin VA, Yanamala N, Shrivastava IH, Mohammadyani D, Wang KZQ, Zhu J, Klein-Seetharaman J, Balasubramanian K, Amoscato AA, Borisenko G, Huang Z, Gusdon AM, Cheikhi A, Steer EK, Wang R, Baty C, Watkins S, Bahar I, Bayir H, Kagan VE (2013) Cardiolipin externalization to the outer mitochondrial membrane acts as an elimination signal for mitophagy in neuronal cells Nature Cell Biology. 15: 1197-1205 Chu CT, Ji J, Dagda RK, Jiang JF, Tyurina YY, Kapralov AA, Tyurin VA, Yanamala N, Shrivastava IH (2013) Cardiolipin externalization to the outer mitochondrial membrane acts as an elimination signal for mitophagy in neuronal cells Nat Cell Biol. 15: 1197-1205
|