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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Ab initio molecular dynamics of protonated dialanine and comparison to infrared multiphoton dissociation experiments
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Ab initio molecular dynamics of protonated dialanine and comparison to infrared multiphoton dissociation experiments

机译：质子化二an胺的从头算分子动力学及其与红外多光子解离实验的比较

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Finite temperature Car-Parrinello molecular dynamics simulations are performed for the protonated dialanine peptide in vacuo, in relation to infrared multiphoton dissociation experiments. The simulations emphasize the flexibility of the different torsional angles at room temperature and the dynamical exchange between different conformers which were previously identified as stable at 0 K. A proton transfer occurring spontaneously at the N-terminal side is also observed and characterized. The theoretical infrared absorption spectrum is computed from the dipole time correlation function, and, in contrast to traditional static electronic structure calculations, it accounts directly for anharmonic and finite temperature effects. The comparison to the experimental infrared multiphoton dissociation spectrum turns out very good in terms of both band positions and band shapes. It does help the identification of a predominant conformer and the attribution of the different bands. The synergy shown between the experimental and theoretical approaches opens the door to the study of the vibrational properties of complex and floppy biomolecules in the gas phase at finite temperature.
机译：相对于红外多光子解离实验，在真空中对质子化的二嘌呤肽进行了有限温度的Car-Parrinello分子动力学模拟。模拟强调了室温下不同扭转角的灵活性以及先前被确定在0 K下稳定的不同构象异构体之间的动态交换。还观察到并表征了在N端侧自发发生的质子转移。理论红外吸收光谱是根据偶极时间相关函数计算得出的，与传统的静态电子结构计算相比，它直接说明了非谐和有限的温度效应。与实验的红外多光子解离光谱的比较在谱带位置和谱带形状方面都非常好。它确实有助于识别主要的构象异构体以及不同谱带的归属。实验方法和理论方法之间显示的协同作用为研究复杂和松散的生物分子在有限温度下在气相中的振动特性打开了大门。

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