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- W2160956284 abstract "By combining time-dependent density functional theory (TDDFT) and molecular dynamics (MD) simulations, we calculate the ultraviolet absorption and circular dichroism (CD) of a cyclic dipeptide, cyclo(L-Pro-D-Tyr), in the 185-300 nm region. The absorption is dominated by the phenol chromophore of tyrosine. The CD spectrum shows both phenol and amide units transitions. A crude coherent two-dimensional ultraviolet spectrum (2DUV) calculated by neglecting the two-excitation states shows a cross-peak between two transitions of the phenol in the tyrosine side chain. Additional cross-peaks between the side chain and the backbone are observed when using a chirality-induced pulse polarization configuration." @default.
- W2160956284 created "2016-06-24" @default.
- W2160956284 creator A5062333255 @default.
- W2160956284 creator A5085637107 @default.
- W2160956284 date "2007-10-17" @default.
- W2160956284 modified "2023-09-27" @default.
- W2160956284 title "First-Principles Simulation of Amide and Aromatic Side Chain Ultraviolet Spectroscopy of a Cyclic Dipeptide" @default.
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- W2160956284 doi "https://doi.org/10.1021/jp075515s" @default.
- W2160956284 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/2593116" @default.
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