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Updated: Jun 24, 2025

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
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通过附着-拉伸-释放分子动力学模拟研究,预测CB7与类化合物的结合亲和力和度

Xiru Wu1, Lingzhi Wang1, Yuan Qin1

  • 1Guangxi Key Laboratory of Marine Drugs/Institute of Marine Drugs, Guangxi University of Chinese Medicine, Nanning, 530200, PR China.

Journal of molecular graphics & modelling
|June 9, 2024
PubMed
概括

附着-拉开-释放 (APR) 方法准确地预测了宿主-客人结合亲和力. 将GAFF2力场与SPC/E水模型相结合,为库库比特[7]uril和类化合物复合物产生了最好的结果.

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