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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Evaluation of the ONIOM Method for Interpretation of Infrared Spectra of Gas-Phase Molecules of Biological Interest
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Evaluation of the ONIOM Method for Interpretation of Infrared Spectra of Gas-Phase Molecules of Biological Interest

机译：解释生物感兴趣的气相分子红外光谱的ONIOM方法的评价

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摘要

The prediction accuracy of the ONIOM method for the interpretation of infrared spectra of gas-phase molecules of biological interest has been investigated. With the use of experimental results concerning amino acids, small peptides, and sugars taken from the literature, mode-specific local scaling factors have been determined for different high-layer/low-layer couples. A significant improvement is noticed when using local scaling factors with respect to global factors. The B3L YP/6-31G~*:AMl level turns out to offer the best trade-off between computational expense and accuracy. In the case of the RGD peptide, the B3L YP/6-31G~*:AM1 and the B3L YP/3-21G levels require similar computational expense, but the former yields structures and predicted spectra comparable to those obtained from pure B3L YP/6-31G~* calculations with a factor of 2 in time_saving gain. The experimental infrared spectrum of doubly charged gas-phase vancomycin ions has been recorded in the 1000-2000 cm-1 range and compared to predicted spectra of three different conformers at the B3LYP/6-3IG~*:AM1 level. This demonstrates the possible interpretation of IR spectra of relatively large systems (178 atoms) with the use of rather modest computational means.
机译：研究了ONIOM方法用于解释具有生物学意义的气相分子红外光谱的预测准确性。利用从文献中获得的有关氨基酸，小肽和糖类的实验结果，已经为不同的高层/低层对确定了模式特异性的局部比例因子。当使用局部比例因子相对于全局因子时，注意到了显着的改进。事实证明，B3L YP / 6-31G〜*：AM1级别可在计算费用和准确性之间提供最佳折衷。对于RGD肽，B3L YP / 6-31G〜*：AM1和B3L YP / 3-21G水平需要相似的计算费用，但前者的结构和预测光谱与纯B3L YP / 6-31G〜*计算的省时增益为2。在1000-2000 cm-1范围内记录了双电荷气相万古霉素离子的实验红外光谱，并将其与B3LYP / 6-3IG〜*：AM1水平的三种不同构象异构体的预测光谱进行了比较。这表明使用相当适度的计算手段就可以解释相对较大系统（178个原子）的红外光谱。

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