个人简介

Ph.D., Indian Institute of Technology, Madras, 1976

研究领域

Theoretical Chemistry Physical Chemistry Natural Products Chemical Physics Biophysical Chemistry Bioanalytical Chemistry

My current research focuses in two directions. In one direction, three dimensional molecular structures of chiral molecules, in the solution or vapor phase, are determined using chiroptical spectroscopic methods. This direction also involves developing new instrumental techniques and the use of quantum theoretical techniques. In the second direction, the secondary structures of biological molecules are determined. The specific areas of interest include: (1). vibrational circular dichroism (VCD), which measures the differential absorption of left versus right circularly polarized infrared radiation; (2). vibrational Raman optical activity (VROA), which measures the corresponding difference in vibrational Raman scattering; (3). optical rotatory dispersion (ORD), which measures the rotation of plane polarized light as a function of wavelength; (4). electronic circular dichroism (ECD), which measures the differential absorption of left versus right circularly polarized visible radiation. The first quantum mechanical predictions of VROA [J. Phys. Chem., 94, 8106-8112 (1990)] and of optical rotation [Mol. Phys. 91, 551-554 (1997)] carried out in this laboratory led to remarkable progress in these areas. The research in my lab uses the experimental measurements in the above mentioned areas, and combines them with either corresponding quantum mechanical predictions or spectra-structure correlations (in the case of biological molecules) to establish the structures of chiral organic molecules and biological molecules in the solution phase.

近期论文

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Polavarapu, PL, Covington, CL. Comparison of Experimental and Calculated Chiroptical Spectra for Chiral Molecular Structure Determination. Chirality. 2014, 0 (0): [Epub ahead of print]. Bara, R, Zerfass, I, Aly, AH, Goldbach-Gecke, H, Raghavan, V, Sass, P, Mandi, A, Wray, V, Polavarapu, PL, Pretsch, A. Atropisomeric Dihydroanthracenones as Inhibitors of Multiresistant Staphylococcus aureus. Journal of Medicinal Chemistry. 2013, 56 (8): 3257-3272. Vijay, R, Polavarapu, PL. Molecular Structural Transformations Induced by Spatial Confinement in Barium Fluoride Cells. Journal of Physical Chemistry A. 2013, 117 (51): 14086-14094. Vijay, R, Baskar, G, Mandal, AB, Polavarapu, PL. Unprecedented Relationship Between the Size of Spherical Chiral Micellar Aggregates and Their Specific Optical Rotations. Journal of Physical Chemistry A. 2013, 117 (18): 3791-3797. Covington, CL, Polavarapu, PL. Similarity in Dissymmetry Factor Spectra: A Quantitative Measure of Comparison between Experimental and Predicted Vibrational Circular Dichroism. Journal of Physical Chemistry A. 2013, 117 (16): 3377-3386. Shanmugam G, Polavarapu, PL. Site-specific structure of A beta(25-35) peptide: Isotope-assisted vibrational circular dichroism study. Biochimica ET Biophysica ACTA-Proteins and Proteomics. 2013, 1834 (1): 308-316. Nicu VP, Baerends EJ, Polavarapu, PL. Understanding Solvent Effects in Vibrational Circular Dichroism Spectra: [1,1 '-Binaphthalene]-2,2 '-diol in Dichloromethane, Acetonitrile, and Dimethyl Sulfoxide Solvents. Journal of Physical Chemistry A. 2012, 116 (32): 8366-8373. Polavarapu PL, Donahue EA, Hammer KC, Raghavan V, Shanmugam G, Ibnusaud I, Nair DS, Gopinath C, Habel D. Chiroptical Spectroscopy of Natural Products: Avoiding the Aggregation Effects of Chiral Carboxylic Acids. Journal of Natural Products. 2012, 75 (8): 1441-1450. Polavarapu PL. Molecular Structure Determination Using Chiroptical Spectroscopy: Where We May Go Wrong? Chirality. 2012, 24 (11): 909-920. Shanmugam G, Polavarapu PL, Lang E, Majer Z. Conformational analysis of amyloid precursor protein fragment containing amino acids 667-676, and the effect of D-Asp and iso-Asp substitution at Asp(672) residue. Journal of Structural Biology. 2012, 177 (3): 621-629. Polavarapu PL, Vijay R. Chiroptical Spectroscopy of Surfactants. Journal of Physical Chemistry A. 2012, 116 (21): 5112-5118. Polavarapu PL, Frelek J, Woznica M. Determination of the absolute configurations using electronic and vibrational circular dichroism measurements and quantum chemical calculations. Tetrahedron-Asymmetry. 2011, 22 (18-19): 1720-1724. Polavarapu PL, Shanmugam G. Comparison of Mid-Infrared Fourier Transform Vibrational Circular Dichroism Measurements with Single and Dual Polarization Modulations. Chirality. 2011, 23 (9): 801-807. Shanmugam G, Polavarapu PL. Isotope-assisted vibrational circular dichroism investigations of amyloid beta peptide fragment, A beta(16-22). Journal of Structural Biology. 2011, 176 (2): 212-219. Romaine IM, Hempel JE, Shanmugam G, Hori H, Igarashi Y, Polavarapu PL, Sulikowski G. Assignment and Stereocontrol of Hibarimicin Atropoisomers. Organic Letters. 2011, 13 (17): 4538-4541. Polavarapu PL, Donahue EA, Shanmugam G, Scalmani G, Hawkins EK, Rizzo C, Ibusaud I, Thomas G, Habel D, Sebastian D. A Single Chiroptical Spectroscopic Method May Not Be Able To Establish the Absolute Configurations of Diastereomers: Dimethylesters of Hibiscus and Garcinia Acids. Journal of Physical Chemistry A. 2011, 115 (22): 5665-5673. Shanmugam G, Phambu N, Polavarapu PL. Unusual structural transition of antimicrobial VP1 peptide. Biophysical Chemistry. 2011, 155 (2-3): 104-108. Polavarapu PL, Scalmani G, Hawkins EK, Rizzo C, Jeirath N, Ibnusand I, Habel D, Nair DS, Haeema S. Importance of Solvation in Understanding the Chiroptical Spectra of Natural Products in Solution Phase: Garcinia Acid Dimethyl Ester. Journal of Natural Products. 2011, 74 (3): 321-328.