Temperature-Dependence of the Amide-Ⅰ Frequency Map for Peptides and Proteins  

多然和蛋白质酰胺-Ⅰ带振动频率图的温度依赖性

作　　者：韩晨[1] 王建平[1] 

机构地区：[1]中国科学院化学研究所分子反应动力学国家重点实验室、北京分子科学国家实验室,北京100190

出　　处：《Chinese Journal of Chemical Physics》2011年第5期529-537,I0003,共10页化学物理学报（英文）

基　　金：This work was supported by the National Natural Science Foundation of China （No.30870591）, the National Basic Research Program of China （No.2007CB815205）; and the Chinese Academy of Sciences （Hundred Talent Fund）. Chen Han thanks Dr. Kai-cong Cai for helpful discussions.

摘　　要：In our recent work [Phys. Chem. Chem. Phys. 11, 9149 （2009）], a molecular-mechanics force field-based amidc-Ⅰ vibration frequency map （MM-map） for peptides and proteins was constructed. In this work, the temperature dependence of the MM-map is examined based on high-temperature molecular dynamics simulations and infrared （IR） experiments. It is shown that the 298-K map works for up to 500-K molecular dynamics trajectories, which reasonably reproduces the 88 ℃ experimental IR results. Linear IR spectra are also simulated for two tripeptides containing natural and unnatural amino acid residues, and the results are in reasonable agreement with experiment. The results suggest the MM-map can be used to obtain the temperature-dependent amide-Ⅰ local mode frequencies and their distributions for peptide oligomers, which is useful in particular for understanding the IR signatures of the thermally unfolded species.

关 键 词：Amide-Ⅰ Frequency map Infrared spectrum Molecular dynamics simulation 

分 类 号：O[理学]