Transferable Specific Scaling Factors for Interpretation of Infrared Spectra of Biomolecules from Density Functional Theory
Transferable Specific Scaling Factors for Interpretation of Infrared Spectra of Biomolecules from Density Functional Theory
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DOI：
10.1021/jp805854q
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发表时间：
2008-11-20
影响因子：
2.9
通讯作者：
Schermann, Jean Pierre
中科院分区：
文献类型：
--
作者：
Bouteiller, Yves;Gillet, Jean-Christophe;Schermann, Jean Pierre
建立了一组可传递的局部标度因子，用于对生物分子在气相条件下的红外光谱进行归属。每个比例因子是特定的实验观察到的振动模式中选择的那些带来显着的结构信息。这些因子分别用于7个和2个不同基组的DFT B3 LYP和DFT B3 PW 91水平上的谐波计算。所使用的中性分子的训练集包括核碱基、氨基酸、肽、糖。和神经递质。所提出的特定比例因子可用于明确的构象分配导致典型的预测误差约为。10 cm（-1），自由和适度氢键基团频率，红移高达200 cm（-1）。
A set of transferable local scaling factors is established for assignment of infrared spectra of molecular of biological interest experimentally recorded under gas-phase conditions. Each scaling factor is specific for an experimentally observable vibrational mode chosen among those bringing significant structural information. Those factors are provided for harmonic calculations at the DFT B3LYP and DFT B3PW91 levels respectively with 7 and 2 different basis sets. The used training set of neutral molecules comprises nucleobases, aminoacids, peptides, sugars. and neurotransmitters. The proposed specific scaling factors usable for unambiguous conformer assignments lead to typical prediction errors ca. 10 cm(-1) for free and moderately hydrogen-bonded group frequencies with red-shifts up to 200 cm(-1).