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Updated: Sep 16, 2025

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使用不同的潜在模型计算药物结合的绝对自由能量,和

Steven W Rick1, Christopher M Summa2

  • 1Department of Chemistry, University of New Orleans, New Orleans, Louisiana 70148, United States.

The journal of physical chemistry. B
|July 9, 2025
PubMed
概括

这项研究评估了计算模型的准确性,用于预测连接体结合热力学. 虽然自由能量的预测往往是准确的,但和计算的可靠性较低,这表明需要改进的力场.

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