亮氨酸、去甲亮氨酸和蛋氨酸的单电荷离子碎裂

IF 2.8 3区物理与天体物理 Q3 CHEMISTRY, PHYSICAL

Radiation Physics and Chemistry Pub Date : 2025-06-20 DOI:10.1016/j.radphyschem.2025.113091

A.A. Basalaev, K.V. Simon, O.V. Smirnov

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引用次数: 0

摘要

本文采用多构型自一致场（MCSCF）方法，研究了亮氨酸（Leu）、去甲亮氨酸（Nle）和蛋氨酸（Met）分子的单电荷离子在气相中的断裂机理。计算了这些氨基酸的分子参数和单电荷离子参数。本文考虑了实验观察到的主要离子破碎通道的反应路径。碎片显现能的计算结果与实验数据基本一致。对反应路径的分析使我们能够在实验结果不明确的情况下确定最可能产生的碎片离子。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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Fragmentation of singly charged ions of leucine, norleucine, and methionine

In this work, the mechanism for fragmentation of singly charged ions of leucine (Leu), norleucine (Nle) and methionine (Met) molecules in the gas phase was studied by means of the method of multi-configuration self-consistent field (MCSCF). Parameters of molecules and singly charged ions of these amino acids were calculated. The paper considers reaction paths of the main experimentally observed ion fragmentation channels. Calculations of the fragment appearance energies as a rule are in satisfactory agreement with the available experimental data. Analysis of reaction paths allowed us to determine the most probable resulting fragment ions in the case of ambiguous identification of experimental results.

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来源期刊

Radiation Physics and Chemistry 化学-核科学技术

CiteScore

5.60

自引率

17.20%

发文量

574

审稿时长

12 weeks

期刊介绍： Radiation Physics and Chemistry is a multidisciplinary journal that provides a medium for publication of substantial and original papers, reviews, and short communications which focus on research and developments involving ionizing radiation in radiation physics, radiation chemistry and radiation processing. The journal aims to publish papers with significance to an international audience, containing substantial novelty and scientific impact. The Editors reserve the rights to reject, with or without external review, papers that do not meet these criteria. This could include papers that are very similar to previous publications, only with changed target substrates, employed materials, analyzed sites and experimental methods, report results without presenting new insights and/or hypothesis testing, or do not focus on the radiation effects.