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INTERPRETATION OF THE IR/UV SPECTRA OF Ac-Trp-Tyr-NH$_{2}$ and Ac-Trp-Tyr-Ser-NH$_{2}$ USING MOLECULAR DYNAMICS AND AB INITIO METHODS

Please use this identifier to cite or link to this item: http://hdl.handle.net/1811/49315

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Title: INTERPRETATION OF THE IR/UV SPECTRA OF Ac-Trp-Tyr-NH$_{2}$ and Ac-Trp-Tyr-Ser-NH$_{2}$ USING MOLECULAR DYNAMICS AND AB INITIO METHODS
Creators: Thomas, Jessica A.; Pratt, David W.; Gloaguen, Eric; Tardivel, Benjamin; Piuzzi, Francois; Mons, Michel
Issue Date: 2011
Abstract: The peptides Ac-Trp-Tyr-NH$_{2}$ and Ac-Trp-Tyr-Ser-NH$_{2}$, which form the N-terminal region of a folding nucleus in $\beta$-lactoglobulin, were studied in the gas phase using IR/UV double resonance spectroscopy and initial results were presented at a previous symposium.$ International Symposium on Molecular Spectroscopy, FB11, 2008.} Molecular dynamics (AMBER 99/99SB, CHARMM 27) and ab initio calculations (RI-B97-D/TZVPP, pbe GGA/cc-PVDZ) resulted in an improved interpretation of the spectra and assignments for the observed conformers. Results are compared to similar molecules such as Ac-Trp-NH$_{2}$ and Ac-Phe-Phe-NH$_{2}$.
URI: http://hdl.handle.net/1811/49315
Other Identifiers: 2011-FB-06
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