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Updated: Jun 2, 2025

Author Spotlight: Exploring Cellular Processes by Modeling Ligands in Cryo-EM Maps
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用于终点结合自由能量计算的连接物重组:识别 μ阿片类受体中芬太尼尔的首选位置

David D L Minh1, David A Cooper1, Bing Xie2

  • 1Department of Chemistry, Illinois Institute of Technology, Chicago, Illinois 60616, United States.

Journal of chemical theory and computation
|January 13, 2025
PubMed
概括

我们开发了一种新的计算方法,使用能量景观准确排列连接体结合姿势. 这种方法通过考虑连接体重组和相互作用来改善药物发现的预测.

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