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Updated: Sep 19, 2025

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
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LumiCharge:用于药物发现中的原子电荷预测的球体波卷积网络

Qun Su1, Hui Zhang1, Qiaolin Gou1,2

  • 1College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, Zhejiang, China.

The journal of physical chemistry letters
|June 16, 2025
PubMed
概括

新的原子电荷预测模型LumiCharge显著提高了药物设计的准确性和概括性. 它通过集成先进的几何和多体相互作用建模来实现可靠的分子分析,优于当前的方法.

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The elements in groups of the periodic table exhibit similar chemical behavior. This similarity occurs because the members of a group have the same number and distribution of electrons in their valence shells.
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An atomic orbital represents the three-dimensional regions in an atom where an electron has the highest probability to reside. The radial distribution function indicates the total probability of finding an electron within the thin shell at a distance r from the nucleus. The atomic orbitals have distinct shapes which are determined by l, the angular momentum quantum number. The orbitals are often drawn with a boundary surface, enclosing densest regions of the cloud.
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