Potential of mean force of the hepatitis C virus core protein–monoclonal 19D9D6 antibody interaction

doi:10.1016/j.bpc.2009.09.004

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题名:	Potential of mean force of the hepatitis C virus core protein–monoclonal 19D9D6 antibody interaction
作者:	Yeng-Tseng Wang Cheng-Lung Chen
贡献者:	資訊管理系
关键词:	Molecular dynamics Potential of mean force Hepatitis C virus Antibody
日期:	2009-09
上传时间:	2010-04-13 13:58:15 (UTC+8)
摘要:	Antigen–antibody interactions are critical for understanding antigen–antibody associations in immunology. To shed further light on this que stion, we studied a dissociation of the 19D9D6-HCV core protein antibody complex structure. However, forced separations in single molecule experiments are difficult, and therefore molecular simulation techniqueswere applied in our study. The stretching, that is, the distance between the center of mass of theHCV core protein and the 19D9D6 antibody, has been studied using the potential ofmean force calculations based on molecular dynamics and the explicit water model. Our simulations indicate that the 7 residues Gly70, Gly72, Gly134, Gly158, Glu219, Gln221 and Tyr314, the interaction region (antibody), and the 14 interprotein molecular hydrogen bonds might play important roles in the antigen–antibody interaction, and this findingmay be useful for protein engineering of this antigen–antibody structure. In addition, the 3 residues Gly134, Gly158 and Tyr314 might be more important in the development of bioactive antibody analogs.
關聯:	Biophysical Chemistry 145：p.86–90
显示于类别:	[Dept. of Information Management] Periodical Articles

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