Potential of mean force for syrian hamster prion epitope protein – monoclonal fab 3f4 antibody interaction studies

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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
顯示於類別:	[資訊管理系] 期刊論文

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