Development of Vibrational Frequency Maps for Nucleobases.
Development of Vibrational Frequency Maps for Nucleobases.
复制标题
DOI：
10.1021/acs.jpcb.9b04633
复制
发表时间：
2019-06
期刊：
影响因子：
--
通讯作者：
Yaoyukun Jiang;Lu Wang
中科院分区：
文献类型：
--
作者：
Yaoyukun Jiang;Lu Wang
振动光谱学为探测核酸的结构和动力学提供了强大的工具，因为特定的正常模式，特别是基础羰基拉伸模式，对这些生物分子中的氢键模式和堆叠构型高度敏感。在这项工作中，我们开发了核碱基中 C=O 和 C=C 伸展的振动频率图，允许直接从分子动力学模拟计算它们的位点频率。我们通过将频率图应用于水溶液中的核碱基衍生物和有机溶剂中的核苷来评估频率图，并证明预测的红外光谱与实验测量结果非常一致。频率图可轻松用于模拟核酸的线性和非线性振动光谱，并阐明实验观察到的光谱特征的分子起源。
Vibrational spectroscopy provides a powerful tool to probe the structure and dynamics of nucleic acids because specific normal modes, particularly the base carbonyl stretch modes, are highly sensitive to the hydrogen bonding patterns and stacking configurations in these biomolecules. In this work, we develop vibrational frequency maps for the C═O and C═C stretches in nucleobases that allow the calculations of their site frequencies directly from molecular dynamics simulations. We assess the frequency maps by applying them to nucleobase derivatives in aqueous solutions and nucleosides in organic solvents and demonstrate that the predicted infrared spectra are in good agreement with experimental measurements. The frequency maps can be readily used to model the linear and nonlinear vibrational spectroscopy of nucleic acids and elucidate the molecular origin of the experimentally observed spectral features.