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Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
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在轨道表面跳动动力学模拟中选择哪种电子结构方法? 亚甲作为一个案例研究

Thomas V Papineau1, Denis Jacquemin1,2, Morgane Vacher1

  • 1Nantes Université, CNRS, CEISAM UMR 6230, Nantes F-44000, France.

The journal of physical chemistry letters
|January 11, 2024
PubMed
概括

准确的潜在能量表面对于光化学反应的非adiabatic动态模拟至关重要. 多引用方法是首选的,但具有混合功能和ADC的TD-DFT提供了高效的替代方案,尽管它们可能会高估衰变产量.

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