Avui, dilluns 8 de juny, el Dipòsit Digital no estarà operatiu de 15:00 a 17:00 h per tasques de manteniment. Disculpeu les molèsties.
Hoy, lunes 8 de junio, el Dipòsit Digital no estará operativo de 15:00 a 17:00 h debido a tareas de mantenimiento. Disculpen las molestias.
Today, Monday, Jun 8th, the Digital Repository will be unavailable due to a system update.

Files

acs.jcim.1c01143.pdf (6.78 MB)

Document type

Article

Version

Published version

Publication date

2022-02-01

Publication license

cc by (c) Martí Ballesté, Dídac et al, 2022
Please use this identifier to cite or link to this item: https://hdl.handle.net/2445/182937

IgG1-b12–HIV-gp120 Interface in Solution: A Computational Study

Journal Title

Authors

Director/Tutor

Journal ISSN

Volume Title

Related resource

https://doi.org/10.1021/acs.jcim.1c01143

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

Subject

VIH (Virus), Immunoglobulines

Subject (English)

HIV (Viruses), Immunoglobulins

Citation

Collections

Articles publicats en revistes (Institut de Bioenginyeria de Catalunya (IBEC))

Citation

MARTÍ BALLESTÉ, Dídac, et al. IgG1-b12–HIV-gp120 Interface in Solution: A Computational Study. Journal Of Chemical Information And Modeling. 2022. Vol.  vol 62, num. num 2, pags. 359-371. 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. [consulted: 8 of June of 2026]. Available at: https://hdl.handle.net/2445/182937

Export metadata

JSON - METS

Share record