从氧化物旋转探针的结构调查和它们被封闭在β-Cyclodextrin中的All-Atom和Martini 3粗粒力场的评估

Daniel G Angelescu1, Gabriela Ionita1

  • 1"Ilie Murgulescu" Institute of Physical Chemistry, Romanian Academy, Splaiul Independentei 202, 060021 Bucharest, Romania.

概括

分子模拟揭示了TEMPO自旋探头如何在循环德克斯特林腔内结合. 这项研究增强了对客宿主相互作用的理解,以改善电子自旋共振 (ESR) 应用.

相关概念视频

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¹H NMR of Conformationally Flexible Molecules: Temporal Resolution

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