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Ab initio quantum mechanical models of peptide helices and ...

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By p bour · 2002 · cited by 127 — ab initio quantum. mechanical models of. peptide helices and their. vibrational spectra. petr bour1. jan kubelka2. timothy a. keiderling2. 15 pages
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Ab Initio QuantumMechanical Models ofPeptide Helices and TheirVibrational SpectraPetr Bour1Jan Kubelka2Timothy A. Keiderling21 Institute of OrganicChemistry and Biochemistry,Academy of Sciences of theCzech Republic,Flemingovo na ́ m. 2, 16610,Praha 6, Czech Republic2 Department of Chemistry(M/C 111),University of Illinois at Chicago,845 W. Taylor Street,Chicago, IL 60607-7061, USAReceived 4 April 2002;accepted 24 May 2002Published online 00 Month 2002 in Wiley InterScience (www.interscience.wiley.com). DOI 10.1002/bip.10224Abstract: Structural parameters for standard peptide helices (, 310, 31 left-handed) were fully abinitio optimized for Ac–(L-Ala)9–NHMe and for Ac–(L-Pro)9–NHMe (poly-L-proline—PLP I and PLPII—forms), in order to better understand the relative stability and minimum energy geometries of theseconformers and the dependence of the ir absorption and vibrational CD (VCD) spectra on detailedvariation in these conformations. Only the 310-helical Ala-based conformation was s...
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