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Updated: May 27, 2025

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为了准确的pH依赖结合常数预测,使用分子对接和常数pH的MD计算

Mohannad J Yousef1, Nuno F B Oliveira1, João N M Vitorino1

  • 1BioISI─Instituto de Biossistemas e Ciências Integrativas, Departamento de Química e Bioquímica, Faculdade de Ciências, Universidade de Lisboa, 1749-016 Lisboa, Portugal.

Journal of chemical theory and computation
|February 20, 2025
PubMed
概括

研究多尼对乙胆酶 (AChE) 结合的pH效应,揭示了计算方法可以预测较低pH值更好的结合. 然而,实验数据显示亲和力下降,突出显示了当前对蛋白质药物相互作用的计算方法的局限性.

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