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通过高斯加速分子动力学模拟解读Janus激酶2抑制的分子编舞:一个动态的奥德赛

Md Fulbabu Sk1,2, Sunanda Samanta1, Sayan Poddar1

  • 1Department of Biosciences and Biomedical Engineering, Indian Institute of Technology Indore, Khandwa Road, Simrol, MP, 453552, India.

Journal of computer-aided molecular design
|February 7, 2024
PubMed
概括

简氏激酶2 (JAK2) 抑制剂表现出明显的结构变化,影响药物结合. II型抑制剂比I型具有更高的结合亲和力,为开发新的JAK2向疗法提供了洞察力.

关键词:
符合性的动态学.自由能量表面的自由能量.斯加速分子动力学亚努斯酶是亚努斯酶的一种.在MM/PBSA中,可以选择MM/PBSA.I/II型的激酶抑制剂 I/II型的激酶抑制剂

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