通过使用多个单独的分子动力学模拟和结合自由能量的比较计算来探测的抑制剂上BACE1的识别机制

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Yiwen Wang1,2, Fen Yang1, Dongliang Yan1,3

  • 1School of Information Science and Electrical Engineering, Shandong Jiaotong University, Jinan 250357, China.

Molecules (Basel, Switzerland)
|June 28, 2023
PubMed
概括

这项研究揭示了β-粉样分裂酶1 (BACE1) 如何与抑制剂相互作用,这对于阿尔茨海默病 (AD) 药物设计至关重要. 疏水性相互作用和特定残留物是结合的关键,指导未来的治疗策略.

关键词:
阿尔茨海默氏症是阿尔茨海默氏症的一种疾病.在BACE1中获得了BACE1学位.在MM-GBSA中使用.这就是SIE SIE.分子动力学模拟,分子动力学模拟

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