Comparison of Vibrational Circular Dichroism Instruments: Development of a New Dispersive VCD

A dispersive vibrational circular dichroism (VCD) instrument has been designed and optimized for the measurement of mid-infrared (MIR) bands such as the amide I and amide II vibrational modes of peptides and proteins. The major design considerations were to construct a compact VCD instrument for biological molecules, to increase signal-to-noise (S/N) ratio, to simultaneously collect and digitize the sample transmission and polarization modulation signals, and to digitally ratio them to yield a VCD spectrum. These were realized by assembling new components using design factors adapted from previous VCD instruments. A collection of spectra for peptides and proteins having different dominant secondary structures (alpha-helix, beta-sheet, and random coil) measured for identical samples under the same conditions showed that the new instrument had substantially improved S/N as compared with our previous dispersive VCD instrument These instruments both provide protein VCD for the amide I that are comparable to or somewhat better than those measurable with commercial Fourier transform (FT) VCD instruments if just the amide I band in the spectra is obtained at modest resolution (8 cm−1) with the same total data collection time on each type of instrument.

[1]  B. Desbat,et al.  Secondary structure of a truncated form of lecithin retinol acyltransferase in solution and evidence for its binding and hydrolytic action in monolayers. , 2008, Biochimica et biophysica acta.

[2]  P. Stephens,et al.  Determination of the absolute configurations of chiral organometallic complexes via density functional theory calculations of their vibrational circular dichroism spectra: The chiral chromium tricarbonyl complex of N-pivaloyl-tetrahydroquinoline , 2008 .

[3]  P. Stephens,et al.  Determination of the absolute configurations of natural products via density functional theory calculations of vibrational circular dichroism, electronic circular dichroism, and optical rotation: the iso-schizozygane alkaloids isoschizogaline and isoschizogamine. , 2008, Chirality.

[4]  P. Stephens,et al.  Determination of the absolute configurations of isotopically chiral molecules using vibrational circular dichroism (VCD) spectroscopy: the isotopically chiral sulfoxide, perdeuteriophenyl-phenyl-sulfoxide , 2008 .

[5]  Xiaolin Cao,et al.  Reduction of linear birefringence in vibrational circular dichroism measurement: use of a rotating half-wave plate , 2008 .

[6]  I. Lednev,et al.  Vibrational circular dichroism shows unusual sensitivity to protein fibril formation and development in solution. , 2007, Journal of the American Chemical Society.

[7]  S. Gagné,et al.  Conformation of Spider Silk Proteins In Situ in the Intact Major Ampullate Gland and in Solution , 2007 .

[8]  K. Jalkanen,et al.  The VA, VCD, Raman and ROA spectra of tri-L-serine in aqueous solution , 2006, Physical biology.

[9]  P. Bouř,et al.  Vibrational spectral simulation for peptides of mixed secondary structure: method comparisons with the Trpzip model hairpin. , 2005, The journal of physical chemistry. B.

[10]  P. Balaram,et al.  Circular Dichroism of Designed Peptide Helices and β‐Hairpins: Analysis of Trp‐ and Tyr‐Rich Peptides , 2005, Chembiochem : a European journal of chemical biology.

[11]  K. Volka,et al.  Circular dichroism spectroscopic study of non‐covalent interactions of poly‐L‐glutamic acid with a porphyrin derivative in aqueous solutions , 2005, Journal of peptide science : an official publication of the European Peptide Society.

[12]  Joong-Soo Kim,et al.  Amide I vibrational circular dichroism of polypeptides: generalized fragmentation approximation method. , 2005, The Journal of chemical physics.

[13]  T. Keiderling,et al.  Solvent effects on IR and VCD spectra of helical peptides: DFT-based static spectral simulations with explicit water. , 2005, Journal of Physical Chemistry B.

[14]  Petr Bour,et al.  Ab initio modeling of amide I coupling in antiparallel beta-sheets and the effect of 13C isotopic labeling on infrared spectra. , 2005, The journal of physical chemistry. B.

[15]  J. Choi,et al.  Amide I IR, VCD, and 2d IR spectra of isotope-labeled α-helix in liquid water: Numerical simulation studies , 2005 .

[16]  J. Gerber,et al.  Determination of the absolute configuration and solution conformation of the antifungal agents ketoconazole, itraconazole, and miconazole with vibrational circular dichroism. , 2005, Chirality.

[17]  C. Toniolo,et al.  The complete chirospectroscopic signature of the peptide 310‐helix in aqueous solution , 2004, Biopolymers.

[18]  Xiaolin Cao,et al.  Dual Source Fourier Transform Polarization Modulation Spectroscopy: An Improved Method for the Measurement of Circular and Linear Dichroism , 2004, Applied spectroscopy.

[19]  P. Bouř,et al.  Structure, spectra and the effects of twisting of β-sheet peptides. A density functional theory study , 2004 .

[20]  J. Choi,et al.  Amide I vibrational circular dichroism of dipeptide: Conformation dependence and fragment analysis. , 2004, The Journal of chemical physics.

[21]  T. Keiderling,et al.  Optical spectroscopic investigations of model beta-sheet hairpins in aqueous solution. , 2003, Journal of the American Chemical Society.

[22]  Xiaolin Cao,et al.  Absolute configuration determination of chiral molecules in the solution state using vibrational circular dichroism. , 2003, Chirality.

[23]  C. Toniolo,et al.  Discriminating 3(10)- from alpha-helices: vibrational and electronic CD and IR absorption study of related Aib-containing oligopeptides. , 2002, Biopolymers.

[24]  P. Bouř,et al.  Ab initio quantum mechanical models of peptide helices and their vibrational spectra. , 2002, Biopolymers.

[25]  T. Keiderling,et al.  Protein and peptide secondary structure and conformational determination with vibrational circular dichroism. , 2002, Current opinion in chemical biology.

[26]  T. Keiderling,et al.  Discrimination between Peptide 310- and α-Helices. Theoretical Analysis of the Impact of α-Methyl Substitution on Experimental Spectra , 2002 .

[27]  Robert W Woody,et al.  Is polyproline II a major backbone conformation in unfolded proteins? , 2002, Advances in protein chemistry.

[28]  T. Keiderling,et al.  Differentiation of β-Sheet-Forming Structures: Ab Initio-Based Simulations of IR Absorption and Vibrational CD for Model Peptide and Protein β-Sheets , 2001 .

[29]  T. Keiderling,et al.  Polarization Modulation Fourier Transform Infrared Spectroscopy with Digital Signal Processing: Comparison of Vibrational Circular Dichroism Methods , 2001 .

[30]  V. Král,et al.  Noncovalent interactions of peptides with porphyrins in aqueous solution: conformational study using vibrational CD spectroscopy. , 2001, Biopolymers.

[31]  L. Nafie.  Dual Polarization Modulation: A Real-Time, Spectral-Multiplex Separation of Circular Dichroism from Linear Birefringence Spectral Intensities , 2000 .

[32]  P. Bouř,et al.  Site-specific conformational determination in thermal unfolding studies of helical peptides using vibrational circular dichroism with isotopic substitution. , 2000, Proceedings of the National Academy of Sciences of the United States of America.

[33]  Sándor Suhai,et al.  DFT studies on helix formation in N-acetyl-(L-alanyl)n-N′-methylamide for n=1–20 , 2000 .

[34]  P. Stephens,et al.  Structure, Vibrational Absorption and Circular Dichroism Spectra, and Absolute Configuration of Tröger's Base , 2000 .

[35]  P. Stephens,et al.  Determination of the structure of chiral molecules using ab initio vibrational circular dichroism spectroscopy. , 2000, Chirality.

[36]  C. Toniolo,et al.  Conformational Characterization of Terminally Blocked l-(αMe)Val Homopeptides Using Vibrational and Electronic Circular Dichroism. 310-Helical Stabilization by Peptide−Peptide Interaction , 1997 .

[37]  L. Nafie,et al.  Step-Scan Fourier Transform Vibrational Circular Dichroism Measurements in the Vibrational Region above 2000 cm−1 , 1997 .

[38]  L. Nafie.  Infrared and Raman vibrational optical activity: theoretical and experimental aspects. , 1997, Annual review of physical chemistry.

[39]  T. Keiderling,et al.  Predictions of secondary structure using statistical analyses of electronic and vibrational circular dichroism and Fourier transform infrared spectra of proteins in H2O. , 1996, Journal of molecular biology.

[40]  T. Keiderling,et al.  Observations on the Measurement of Vibrational Circular Dichroism with Rapid-Scan and Step-Scan FT-IR Techniques , 1995 .

[41]  A. Brack,et al.  Conformational study of sequential Lys and Leu based polymers and oligomers using vibrational and electronic CD spectra , 1994, Biopolymers.

[42]  N. Berova,et al.  Circular Dichroism: Principles and Applications , 1994 .

[43]  T. Keiderling,et al.  Magnetic vibrational circular dichroism of ammonia , 1992 .

[44]  T. Keiderling,et al.  Reassessment of the random coil conformation: Vibrational CD study of proline oligopeptides and related polypeptides , 1991, Biopolymers.

[45]  T. Keiderling,et al.  Statistical analyses of the vibrational circular dichroism of selected proteins and relationship to secondary structures. , 1991, Biochemistry.

[46]  T. Keiderling.  5 – Vibrational Circular Dichroism: Comparison of Techniques and Practical Considerations , 1990 .

[47]  T. Keiderling,et al.  Enhanced sensitivity to conformation in various proteins. Vibrational circular dichroism results. , 1989, Biochemistry.

[48]  A. Thomson.  Spectroscopy of biological molecules—new advances , 1989 .

[49]  T. Keiderling,et al.  Magnetic vibrational circular dichroism of tetraphenylporphine and metallotetraphenylporphyrins , 1988 .

[50]  T. Keiderling,et al.  A Solution to the Artifact Problem in Fourier Transform Vibrational Circular Dichroism , 1988 .

[51]  A. Barlow,et al.  Design and Performance of an Optimized Dispersive Infrared Dichrograph , 1988 .

[52]  P. Stephens,et al.  Vibrational Circular Dichroism Measurement in the Frequency Range of 800 to 650 cm−1 , 1987 .

[53]  T. Keiderling,et al.  Vibrational Circular Dichroism of polypeptides. 8. Poly(lysine) conformations as a function of pH in aqueous solution , 1986 .

[54]  P. Polavarapu.  2 – FOURIER TRANSFORM INFRARED VIBRATIONAL CIRCULAR DICHROISM , 1985 .

[55]  T. Keiderling,et al.  Magnetic vibrational circular dichroism of methyl halides in solution , 1983 .

[56]  T. Keiderling,et al.  Vibrational circular dichroism in the mid-infrared , 1980 .

[57]  M. Diem,et al.  Vibrational circular dichroism in amino acids and peptides. 3. Solution- and solid-phase spectra of alanine and serine , 1979 .

[58]  D. W. Vidrine,et al.  Fourier transform infrared vibrational circular dichroism , 1979 .

[59]  P. Stephens,et al.  Vibrational Circular Dichroism , 1976 .

[60]  G. Holzwarth,et al.  Vibrational circular dichroism observed in crystalline α‐NiSO4 · 6H2O and α‐ZnSeO4 · 6H2O between 1900 and 5000 cm−1 , 1973 .

[61]  P. Stephens,et al.  A Near‐Infrared Circular Dichroism and Magnetic Circular Dichroism Instrument , 1973 .