| 抑制剂ADS-J1和ADS-J2与艾滋病病毒蛋白gp41的结合机理 |
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| 引用本文： | 宋坤忠,孙岳明.抑制剂ADS-J1和ADS-J2与艾滋病病毒蛋白gp41的结合机理[J].东南大学学报,2011(3):280-283. |
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| 作者姓名： | 宋坤忠 孙岳明 |
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| 作者单位： | 东南大学化学化工学院; |
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| 基金项目： | The National Basic Research Program of China (973 Program) (No. 2007CB936300) |
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| 摘 要： | 为分析和解释2个小分子抑制剂ADS-J1和ADS-J2与艾滋病病毒蛋白gp41的抑制机理,通过采用理论计算的方式把抑制剂和gp41蛋白疏水性空穴对接,得到了可能的结合方式,并通过采用分子动力学和MM/PBSA相结合的方法,确定蛋白质和抑制剂的具体结合方式和结合自由能,并且获得了抑制剂和蛋白的精确结合构型和相互作用力,明...
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| 关 键 词： | 艾滋病病毒进入细胞抑制剂 结合模式 gp41蛋白 结合自由能 |
Mechanism of inhibitor ADS-J1 and ADS-J2 binding to HIV-1 gp41 |
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| Song Kunzhong Sun Yueming.Mechanism of inhibitor ADS-J1 and ADS-J2 binding to HIV-1 gp41[J].Journal of Southeast University(English Edition),2011(3):280-283. |
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| Authors: | Song Kunzhong Sun Yueming |
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| Institution: | Song Kunzhong Sun Yueming(School of Chemistry and Chemical Engineering,Southeast University,Nanjing 211189,China) |
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| Abstract: | In order to analyze and explain the mechanism of the two small inhibitors(ADS-J1 and ADS-J2) binding to HIV-1 gp41,a computational study is carried out to help identifying possible binding modes by docking these compounds onto the hydrophobic pocket on gp41 and characterize structures of binding complexes.The binding interactions of gp41-molecule and free energies of binding are obtained through molecular dynamics simulation and molecular mechanic/Poisson-Boitzmann surface area(MM/PBSA) calculation.Specific... |
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| Keywords: | HIV-1 entry inhibitor binding modes gp41 binding free energy |
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