We herein review our studies on simulating the thermal unfolding Fourier transform infrared and two-dimensional infrared spectra of peptides. The peptide-water configuration ensembles, required forspectrum modeling, a...We herein review our studies on simulating the thermal unfolding Fourier transform infrared and two-dimensional infrared spectra of peptides. The peptide-water configuration ensembles, required forspectrum modeling, aregenerated at a series of temperatures using the GBOBC implicit solvent model and the integrated tempering sampling technique. The fluctuating vibrational Hamiltonians of the amide I vibrational band are constructed using the Frenkel exciton model. The signals are calculated using nonlinear exciton propagation. The simulated spectral features such as the intensity and ellipticity are consistent with the experimental observations. Comparing the signals for two beta-hairpin polypeptides with similar structures suggests that this technique is sensitive to peptide foldinz landscapes.展开更多
基金supported by the National Natural Sci-ence Foundation of China(No.21973092 and No.21873004)the National Key Research and Develop-ment Program of China(No.2018YFA0208703)+1 种基金Chinese Academy of Sciences(YSBR-007)Dalian In-stitute of Chemical Physics(DICP I202205).
基金supported by the National Key Research and Development Program of(No.2021YFA1500601 and No.2018YFA0208703)the National Natural Science Foundation of China(No.21973010 and No.21973092)+3 种基金the Instrument Developing Project of the Chinese Academy of Sciences(No.YZ201504)the CAS Projects for Young Scientists in Basic Research(No.YSBR-007)the Dalian Institute of Chemical Physics Innovation Foundation(DICP I202205)LiaoNing Revitalization Talents Program(No.XLYC1907032).
基金supported by the National Natural Science Foundation of China(Grant No.21203178)the National Natural Science Foundation of China(Grant No.21373201)+2 种基金the National Natural Science Foundation of China(Grant No.21433014)the Science and Technological Ministry of China(Grant No.2011YQ09000505)“Strategic Priority Research Program”of the Chinese Academy of Sciences(Grant Nos.XDB10040304 and XDB100202002)
文摘We herein review our studies on simulating the thermal unfolding Fourier transform infrared and two-dimensional infrared spectra of peptides. The peptide-water configuration ensembles, required forspectrum modeling, aregenerated at a series of temperatures using the GBOBC implicit solvent model and the integrated tempering sampling technique. The fluctuating vibrational Hamiltonians of the amide I vibrational band are constructed using the Frenkel exciton model. The signals are calculated using nonlinear exciton propagation. The simulated spectral features such as the intensity and ellipticity are consistent with the experimental observations. Comparing the signals for two beta-hairpin polypeptides with similar structures suggests that this technique is sensitive to peptide foldinz landscapes.