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Updated: Jun 12, 2025

Analyzing Protein Dynamics Using Hydrogen Exchange Mass Spectrometry
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Published on: November 29, 2013

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将交换与分子动力学相结合,改善了对联体结合的预测

Benjamin T Walters1,2, Alexander W Patapoff1, James R Kiefer2

  • 1Department of Biochemistry and Cellular Pharmacology, Genentech, Inc., 1 DNA Way, South San Francisco, California 94080, United States.

Journal of chemical information and modeling
|June 11, 2025
PubMed
概括

我们开发了交换实验结构预测 (HX-ESP),一种新的方法,将交换 (HX) 数据与分子动力学 (MD) 模拟相结合. 在药物发现中,HX-ESP准确地预测了连接体结合模式,优于在药物发现中具有挑战性的目标的灵活对接.

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