Higher Affinity Antibodies Bind With Lower Hydration and Flexibility in Large Scale Simulations

We have carried out a long-timescale simulation study on crystal structures of nine antibody-antigen pairs, in antigen-bound and antibody-only forms, using molecular dynamics with enhanced sampling and an explicit water model to explore interface conformation and hydration. By combining atomic level...

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Detalles Bibliográficos
Autores principales: Wong, Mabel T. Y., Kelm, Sebastian, Liu, Xiaofeng, Taylor, Richard D., Baker, Terry, Essex, Jonathan W.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Frontiers Media S.A. 2022
Materias:
Immunology
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9190259/
https://www.ncbi.nlm.nih.gov/pubmed/35707541
http://dx.doi.org/10.3389/fimmu.2022.884110

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9190259/
https://www.ncbi.nlm.nih.gov/pubmed/35707541
http://dx.doi.org/10.3389/fimmu.2022.884110

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