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首页> 外文期刊>The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical >Prediction of L-Methionine VCD Spectra in the Gas Phase and Water Solution
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Prediction of L-Methionine VCD Spectra in the Gas Phase and Water Solution

机译：气相和水溶液中L-蛋氨酸VCD光谱的预测

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摘要

In this paper we provide a computational study of the L-methionine conformational landscape and VCD spectra in the gas phase and a water environment simulated by implicit PCM and the hybrid model, i.e., a combination of explicit "microsolvation" and implicit models. In the gas phase, two groups of conformers differing in H-bonding, i.e., OH---NH2 and NH---O= C, could be distinguished based solely on the IR v(OH) and v(NH) stretching vibrations range. On the other hand, VCD better reflected chain differences. The most stable OH---NH2 conformer was predicted to be easily detected, and the presence of two out of four NH--O—C conformers could be confirmed. Three zwitterionic methionine conformers were shown to dominate in water. Their VCD spectra, simulated within the hybrid model at the B3LYP-IEF-PCM/aug-cc-pVDZ level of theory, indicated that they could be recognized in the mixture. Use of the hybrid model is crucial for good reproduction of the hydrogen bonding pattern in the VCD spectra of methionine in water solution. However, the 1300—800 cm~(-1) region of the skeleton vibrations of methionine appeared to be relatively insensitive to the model of the solvent.
机译：在本文中，我们提供了通过隐式PCM和混合模型（即显式“微溶剂化”和隐式模型的组合）模拟的气相和水环境中L-蛋氨酸构象景观和VCD光谱的计算研究。在气相中，仅基于IR v（OH）和v（NH）拉伸振动就可以区分出两个在氢键作用方面不同的构象异构体，即OH --- NH2和NH --- O = C范围。另一方面，VCD更好地反映了连锁差异。预计最容易检测到最稳定的OH--NH2构象异构体，并且可以确认存在四个NH-OC构象异构体中的两个。已显示三种两性离子蛋氨酸构象异构体在水中占主导地位。他们的VCD光谱是在B3LYP-IEF-PCM / aug-cc-pVDZ理论水平的混合模型中模拟的，表明它们可以在混合物中识别。杂化模型的使用对于在水溶液中蛋氨酸的VCD光谱中良好复制氢键模式至关重要。然而，蛋氨酸骨架振动的1300-800 cm〜（-1）区域对溶剂模型相对不敏感。

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