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) Temperature-dependent simulated equilibrium FTIR spectra of isotope-unlabeled and isotopolog K8 in Trpzip2 taken from 285 to 350 K. Line color shows progression from blue to red. (b) The simulational 2DIR spectra of isotope-unlabeled and isotopolog K8 in Trpzip2 at 285 and 350 K. (c) Temperature-dependent intensities of the isotope-shifted peaks in the FTIR of different isotopologs. The curves of Mid-3, K8, and Turn-5 are shifted for better comparison. (d) Temperature-dependent intensities of the isotope-shifted peaks in the 2DIR spectra of different isotopologs. The curves of Mid-3, K8, and Turn-5 are shifted for better comparison.