AI 中文总结
研究氨基酸微溶剂化对尿嘧啶共振的影响，采用CASSCF/RVP方法，发现尿嘧啶-甘氨酸复合物有多种共振，与甘氨酸相互作用稳定共振，核激发共振寿命不可忽略，凸显考虑局部生物分子相互作用在电子附着理论研究中的重要性。
AI 中文摘要
电子共振在生物分子中电子附着诱导的过程中起重要作用，其性质会受局部分子环境显著影响。本文以尿嘧啶-甘氨酸为模型体系，研究氨基酸微溶剂化对尿嘧啶共振的影响。用CASSCF/Resonance via Padé (RVP)方法表征，尿嘧啶-甘氨酸复合物的共振光谱包含四个π型形状共振和三个核激发共振。与孤立尿嘧啶及尿嘧啶(ghostGly)模型对比表明，与甘氨酸的明确相互作用稳定了形状和核激发共振。核激发共振虽能量高但寿命不可忽略，可能在电子诱导解离途径中起重要作用。结果表明氨基酸微溶剂化显著改变尿嘧啶共振态势，凸显理论研究中明确考虑局部生物分子相互作用的重要性。
英文摘要
Electronic resonances play an important role in electron attachment-induced processes in biomolecules, and their properties can be significantly influenced by the local molecular environment. Here, we investigate the effect of amino acid micro-solvation on the uracil resonances by employing uracil-glycine as a model system. The resonance spectrum of the uracil-glycine complex consists of four π-type shape resonances and three core-excited resonances, including an additional glycine-centered resonance, as characterized using the CASSCF/Resonance via Padé (RVP) methodology. Comparison with isolated uracil and the uracil(ghostGly) model shows that explicit interaction with glycine stabilizes both the shape and core-excited resonances by lowering their energies and increasing their lifetimes, while the ghost calculations demonstrate that basis-set extension alone cannot account for the observed stabilization. The core-excited resonances exhibit states that retain non-negligible lifetimes despite their much higher energy, suggesting that they may play an important role in electron-induced dissociation pathways. Overall, the present results demonstrate that amino acid micro-solvation significantly modifies the resonance landscape of uracil, highlighting the importance of explicitly accounting for local biomolecular interactions in theoretical studies of electron attachment.
Comments22 pages, 5 figures, 2 Tables
