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Proceedings Paper

Correlating computational docking predictions with Raman spectroscopy for β-Lactoglobulin-porphyrin complexes
Author(s): James Parker; Lorenzo Brancaleon
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Paper Abstract

Computational molecular docking simulations (Dock and AutoDock) may provide a wealth of structural information related to the bound configuration of protein-ligand complexes, but they require verification to ensure their results correctly predict the bound complex. Resonance Raman spectroscopy data has been collected to correlate normal mode vibrations observed in the bound configurations to computationally generated structures in order to determine the best match between the in silico model and experiment. This methodology was used to determine the bound structures at an atomistic level of β-lactoglobulin (BLG) and meso-tetrakis (p-sulfonatophenyl) porphyrin (TSPP) in aqueous solutions at pH 7 and 9. Comparisons of Raman spectra of TSPP before and after binding to BLG yield line shifts that are generated by the noncovalent binding of the ligand to the protein. Previous studies have shown that the Tanford transition in BLG, which occurs above pH 7.9, destabilizes the protein, allowing it to undergo a laser-induced structural change when bound to TSPP and illuminated by at least 0.3 J of laser energy. By examining the structures at pHs above and below the transition, we hope to reveal the mechanism of action that initiates the laser-induced changes in the protein. Future studies will use the computed bound configuration as an initial condition for molecular dynamics simulations of the laser-protein-complex interaction to predict the final state of the protein after irradiation.

Paper Details

Date Published: 18 February 2011
PDF: 7 pages
Proc. SPIE 7897, Optical Interactions with Tissue and Cells XXII, 789717 (18 February 2011); doi: 10.1117/12.881729
Show Author Affiliations
James Parker, The Univ. of Texas at San Antonio (United States)
Lorenzo Brancaleon, The Univ. of Texas at San Antonio (United States)

Published in SPIE Proceedings Vol. 7897:
Optical Interactions with Tissue and Cells XXII
E. Duco Jansen; Robert J. Thomas, Editor(s)

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