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Updated: May 27, 2025

Quantifying the Binding Interactions Between CuII and Peptide Residues in the Presence and Absence of Chromophores
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使用量子力学计算预测蓝铜蛋白的减少潜力

Maryam Haji Dehabadi1, Mehdi Irani1, Ulf Ryde2

  • 1Department of Chemistry, University of Kurdistan, Sanandaj 66177-15175, Iran.

Inorganic chemistry
|February 20, 2025
PubMed
概括

计算方法准确地预测了蓝铜蛋白的氧化还原潜力. 最好的方法使用中等大小的量子力学 (QM) 集群,具有特定的密度函数和相对潜力的基础集.

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Ladder diagrams are useful tools for understanding redox equilibrium reactions, especially the effects of concentration changes on the electrochemical potential of the reaction. The vertical axis in the redox ladder diagrams represents the electrochemical potential, E. The area of predominance is demarcated using the Nernst equation.
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