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Updated: May 23, 2025

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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ABCG2:一个里程碑式的电荷模型,用于准确的溶解和自由能量计算

Xibing He1, Viet H Man1, Wei Yang2

  • 1Department of Pharmaceutical Sciences and Computational Chemical Genomics Screening Center, School of Pharmacy, University of Pittsburgh, Pittsburgh, Pennsylvania 15261, United States.

Journal of chemical theory and computation
|March 11, 2025
PubMed
概括

我们开发了ABCG2,一种新的原子电荷模型,在分子模拟中实现化学精度. 与GAFF2相结合,它准确地预测了有机分子的溶解和转移自由能量.

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The equilibrium constant for a reaction is calculated from the equilibrium concentrations (or pressures) of its reactants and products. If these concentrations are known, the calculation simply involves their substitution into the Kc expression.
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