摘要
基于分子力学力场构建了丙氨酸二肽(ALAD)在重水溶剂中的酰胺-Ⅰ带振动频率图,将溶剂作用以静电势场的形式投影至ALAD分子骨架中,并且引入骨架二面角对酰胺-Ⅰ带的影响,实现处于不同构象态的ALAD中酰胺-Ⅰ带光谱的快速准确预测。
The vibrational frequency map based on molecular mechanics force field was constructed for the amide-Ⅰ band of alanine dipeptide(ALAD)in aqueous solvent.The electrostatic potential from the solvent molecules was calculated and projected onto the backbone of ALAD,together with the backbone dihedral angles induced amide-Ⅰfrequency shift,the obtained map parameters can predict the amide-Ⅰ band for ALAD conformers with efficiency and accuracy.
出处
《光谱学与光谱分析》
SCIE
EI
CAS
CSCD
北大核心
2016年第S1期13-14,共2页
Spectroscopy and Spectral Analysis
基金
国家自然科学基金项目(21103021)
福建省教育厅项目(JA13063)资助
关键词
丙氨酸二肽
振动频率图
酰胺-Ⅰ带
二级结构
Alanine dipeptide
Vibrational frequency map
Amide-Ⅰ band
Secondary structure
