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Updated: Jun 27, 2025

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静电相互作用对基于物理的AutoDock4评分功能有影响吗?

Arslan R Shaimardanov1, Dmitry A Shulga1, Vladimir A Palyulin1

  • 1Department of Chemistry, Lomonosov Moscow State University, Moscow, Russian Federation.

Journal of computational chemistry
|April 25, 2024
PubMed
概括

AutoDock4的结合自由能量 (ΔGbind) 预测对联体电荷很敏感. 令人惊的是,使用更高质量的量子力学 (QM) 衍生的原子电荷并没有改善AutoDock4.

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