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Updated: May 15, 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

Published on: May 9, 2025

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将绝对自由能量扰动分子动力学应用于扩散结合联体

Xavier E Laracuente1, Bryan M Delfing1, Xingyu Luo1

  • 1School of Systems Biology, George Mason University, Manassas, Virginia 20110, United States.

Journal of chemical theory and computation
|April 7, 2025
PubMed
概括

我们开发了一种新的模拟协议,用于计算难以实现的蛋白质-连接体相互作用的结合自由能量. 这种方法准确地预测了联体minNLS与importin-α的结合亲和力和结合机制.

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