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http://hdl.handle.net/2445/182937
Title: | IgG1-b12–HIV-gp120 Interface in Solution: A Computational Study |
Author: | Martí Ballesté, Dídac Aleman, Carlos Ainsley, Jon Ahumada, Oscar Torras, Juan |
Keywords: | VIH (Virus) Immunoglobulines HIV (Viruses) Immunoglobulins |
Issue Date: | 1-Feb-2022 |
Publisher: | American Chemical Society |
Abstract: | The use of broadly neutralizing antibodies against human immunodeficiency virus type 1 (HIV-1) has been shown to be a promising therapeutic modality in the prevention of HIV infection. Understanding the b12–gp120 binding mechanism under physiological conditions may assist the development of more broadly effective antibodies. In this work, the main conformations and interactions between the receptor-binding domain (RBD) of spike glycoprotein gp120 of HIV-1 and the IgG1-b12 mAb are studied. Accelerated molecular dynamics (aMD) and ab initio hybrid molecular dynamics have been combined to determine the most persistent interactions between the most populated conformations of the antibody–antigen complex under physiological conditions. The results show the most persistent receptor-binding mapping in the conformations of the antibody–antigen interface in solution. The binding-free-energy decomposition reveals a small enhancement in the contribution played by the CDR-H3 region to the b12–gp120 interface compared to the crystal structure |
Note: | Reproducció del document publicat a: https://doi.org/10.1021/acs.jcim.1c01143 |
It is part of: | Journal Of Chemical Information And Modeling, 2022, vol 62, num 2, p. 359-371 |
URI: | http://hdl.handle.net/2445/182937 |
Related resource: | https://doi.org/10.1021/acs.jcim.1c01143 |
ISSN: | Marti, D;Aleman, C;Ainsley, J;Ahumada, O;Torras, J. IgG1-b12–HIV-gp120 Interface in Solution: A Computational Study. Journal Of Chemical Information And Modeling, 2022, 62, 2, 359-371 1549-960X |
Appears in Collections: | Articles publicats en revistes (Institut de Bioenginyeria de Catalunya (IBEC)) |
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acs.jcim.1c01143.pdf | 6.94 MB | Adobe PDF | View/Open |
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