Modeling the temperature-dependent peptide vibrational spectra based on implicit-solvent model and enhance sampling technique

Wu Tianmin¹, Wang Tianjun², Chen Xian², Fang Bin², Zhang Ruiting², Zhuang Wei^{2, †,}

Structure of Trpzip2 (top row) with the isotope-edited sites TER- 1 (green), Mid-3 (blue), Mid-D (magenta), K-8 (yellow), and Turn-6 (red) highlighted, and Trpzip4 (bottom row), just the isotopologs Mid-3 (blue), Mid-D (magenta), and Turn-6 (red) in peptide were highlighted. The amide-I mode for these three isotope-edited sites in each polypeptides are also highlighted: M3, M4, and M6. The backbone hydrogen bonds HB2–HB6 are also labeled.