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    Please use this identifier to cite or link to this item: http://ir.cnu.edu.tw/handle/310902800/26957


    標題: Modelling and predicting the binding mechanics of HIV P1053-0.5P1053-0.5β antibody complex
    作者: Wang, Yeng-Tseng
    Su, Zhi-Yuan
    貢獻者: 資訊管理系
    關鍵字: molecular dynamics
    potential mean force
    antibody
    antigen
    gp120
    日期: 2011-02
    上傳時間: 2013-09-28 16:25:38 (UTC+8)
    出版者: Taylor & Francis
    摘要: Simulating antigen–antibody interactions is crucial in understanding the mechanics of antigen–antibody binding in medical science. In this study, molecular dynamics simulations are performed to analyse the dissociation of the P1053-0.5β antibody complex structure. The two-dimensional free energy profiles of the complex structure are extracted using the weighted histogram analysis method, and the binding pathway is then predicted using a modified form of the MaxFlux-PRM method. The simulation results suggest that 10 amino residues (i.e. Leu11, Val13, Asp34, Arg112, Thr101, Gly127, Val229, Ser231, Ile235 and Arg236) play a key role in relaxing the antibody structure, thereby facilitating the binding of the 0.5β antibody-P1053 peptide system.
    關聯: Molecular Simulation 37(2), pp.164-171
    Appears in Collections:[資訊管理系] 期刊論文

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