Interpretation of the Ir/uv Spectra of Ac-Trp-Tyr-NH2 and Ac-Trp-Tyr-Ser-NH2 Using Molecular Dynamics and AB Initio Methods.

Details Interpretation of the Ir/uv Spectra of Ac-Trp-Tyr-NH2 and Ac-Trp-Tyr-Ser-NH2 Using Molecular Dynamics and AB Initio Methods. Interpretation of the Ir/uv Spectra of Ac-Trp-Tyr-NH2 and Ac-Trp-Tyr-Ser-NH2 Using Molecular Dynamics and AB Initio Methods.

Jun 2011

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2011mss..confefb06t&link_type=abstract

"International Symposium On Molecular Spectroscopy, 66th Meeting, Held 20-24 June, 2011 at Ohio State University. http://molspec

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The peptides Ac-Trp-Tyr-NH2 and Ac-Trp-Tyr-Ser-NH2, which form the N-terminal region of a folding nucleus in β-lactoglobulin, were studied in the gas phase using IR/UV double resonance spectroscopy and initial results were presented at a previous symposium. 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-NH2 and Ac-Phe-Phe-NH2.
J.A. Thomas, D.W. Pratt, E. Gloaguen, B. Tardivel, F. Piuzzi, and M. Mons 63Rd International Symposium on Molecular Spectroscopy, FB11, 2008.

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