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首页> 外文期刊>The Journal of Chemical Physics >Fragmentation network of doubly charged methionine: Interpretation using graph theory
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Fragmentation network of doubly charged methionine: Interpretation using graph theory

机译：双电荷蛋氨酸的片段化网络：图论的解释

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摘要

The fragmentation of doubly charged gas-phase methionine (HO2CCH(NH2) CH2CH2SCH3) is systematically studied using the self-consistent charge density functional tight-binding molecular dynamics (MD) simulation method. We applied graph theory to analyze the large number of the calculated MD trajectories, which appears to be a highly effective and convenient means of extracting versatile information from the large data. The present theoretical results strongly concur with the earlier studied experimental ones. Essentially, the dication dissociates into acidic group CO2H and basic group C4NSH10. The former may carry a single or no charge and stays intact in most cases, whereas the latter may hold either a single or a double charge and tends to dissociate into smaller fragments. The decay of the basic group is observed to follow the Arrhenius law. The dissociation pathways to CO2H and C4NSH10 and subsequent fragmentations are also supported by ab initio calculations. Published by AIP Publishing.
机译：使用自洽电荷密度功能紧密结合分子动力学（MD）模拟方法，系统地研究了双电荷的气相甲硫氨酸（HO2CCH（NH2）CH2CH2SCH3）的断裂。我们应用图论来分析大量计算的MD轨迹，这似乎是从大数据中提取通用信息的一种高效便捷的方法。目前的理论结果与早期研究的实验结果非常一致。基本上，该指示剂分解为酸性基团CO2H和碱性基团C4NSH10。前者可能带有一个电荷或不带电荷，并且在大多数情况下保持完整，而后者可能具有一个或两个电荷，并趋于解离成较小的碎片。观察到基本组的衰减遵循阿伦尼乌斯定律。从头算计算也支持了向CO2H和C4NSH10的解离途径以及随后的断裂。由AIP Publishing发布。

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