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    Please use this identifier to cite or link to this item: https://ir.cnu.edu.tw/handle/310902800/22599


    標題: Potential of mean force for syrian hamster prion epitope protein – monoclonal fab 3f4 antibody interaction studies
    作者: Yeng-Tseng Wang
    Zhi-Yuan Su
    Jun-Min Liao
    Cheng-Lung Chen
    貢獻者: 資訊管理系
    關鍵字: Molecular dynamics
    Potential of mean force
    Prion
    Antibody
    日期: 2009-09
    上傳時間: 2010-04-13 14:00:19 (UTC+8)
    摘要: Simulating antigen–antibody interactions are crucial for understanding antigen–antibody associations in immunology. To shed further light on this question, we study a dissociation of the Syrian hamster prion epitope protein–fab 3f4 antibody complex structure. The stretching, that is, the distance between the center of mass of the prion epitope protein and the fab 3f4 antibody, has been studied using potential of mean force (PMF) calculations based on molecular dynamics (MD) and the implicit water model. For the complex structure, there are four important intermediates, U-shaped groove on the antibodies, and two inter-protein molecular hydrogen bonds in the stretching process. Use of our simulations may help in understanding the binding mechanics of the complex structure, and thus of significance in the design of antibodies against prion disease.
    關聯: European Journal of Medicinal Chemistry 44(9):p. 3504–3508
    Appears in Collections:[資訊管理系] 期刊論文

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