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Updated: Sep 13, 2025

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
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Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors

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推进绑定亲和度计算:一种非平衡模拟方法,用于计算相对绑定自由能量在有被困水的系统中

Swapnil Wagle1, Christopher I Bayly2, David L Mobley1,3

  • 1Department of Pharmaceutical Sciences, University of California, Irvine, California 92697, United States.

Journal of chemical theory and computation
|July 30, 2025
PubMed
概括

计算蛋白质 - 配体结合的自由能量 (RBFE) 是"被困"的水分子具有挑战性的. 本研究介绍了一种非平衡切换 (NES) 方法,用于准确的RBFE计算,提供了一个计算成本低廉的替代方案.

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