生物分子（核糖核酸）红外圆二色光谱和吸收光谱的计算策略
Strategies for the computation of infrared CD and absorption spectra of biological molecules: ribonucleic acids.
作者信息
Xiang T, Goss D J, Diem M
机构信息
Department of Chemistry, City University of New York, Hunter College, New York 10021.
出版信息
Biophys J. 1993 Sep;65(3):1255-61. doi: 10.1016/S0006-3495(93)81175-5.
Abstract
We report observed and computed infrared (vibrational) circular dichroism spectra of a number of polyribonucleic acids in aqueous solutions in the 1600-1750 cm-1 spectral region, in which C = O and some nucleotide base ring stretching vibrations occur. The experimental data are compared with results calculated using different levels of sophistication within the exciton approach. We find that observed band shapes are generally well reproduced by these models, particularly if care is taken to determine the direction of the vibrational dipole transition moments accurately.
摘要
我们报告了在1600 - 1750 cm⁻¹光谱区域的水溶液中，多种聚核糖核酸的观测和计算所得的红外（振动）圆二色光谱，该区域会出现C = O以及一些核苷酸碱基环的伸缩振动。将实验数据与在激子方法内使用不同精细程度计算得到的结果进行了比较。我们发现，这些模型通常能很好地重现观测到的谱带形状，特别是在注意准确确定振动偶极跃迁矩方向的情况下。
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