β-叠氮基丙氨酸二肽振动光谱研究

The Vibrational Spectrum of β-Azidoalanine Dipeptide

开展分子动力学模拟,探索了β-叠氮基丙氨酸二肽(β-azidoalanine dipeptide,AAD)在重水中的全原子运动轨迹。将溶剂所产生的静电作用与叠氮基在气/液相中振动频率的频移值相关联,拟合并建立叠氮基振动频率图,实现了溶液相中叠氮基振动频率的快速预测,从而借助叠氮基探针振动光谱实现对多肽分子动态结构的实时监测。

Molecular dynamic simulation was performed forβ-azidoalanine dipeptide in D2 O,and the atomic dynamics(MD)trajectories were obtained.The electric field from the solvent and the backbone of solute was calculated and correlated with the vibrational frequency shift of azido stretching mode in between gas and liquid phase.The vibrational frequency map for azido stretching mode was then built,for the fast prediction of vibrational spectrum of azido group in solution,and therefore bring a new way of in situ detection for the dynamical structure of polypeptides by using azido probe.