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, †,}

(a) 2DIR spectra of each isotopologue for both Trpzip2 (above) and Trpzip4 (below) are recorded at 285 K in simulation. (b) Temperature-dependent ellipticities of the isotope-shifted peaks in the 2DIR spectra of different isotopologs for Trpzip2 (left) and Trpzip4 (right). The curves of Mid-D and Turn-6 are shifted for better comparison.