QM/MM study of N501 involved intermolecular interaction between SARS-CoV-2 receptor binding domain and antibody of human origin

Intermolecular interaction between key residue N501 of the epitope on SARS-CoV-2 RBD and screening antibody B38 was studied using the QM/MM and QM approach. The QM/MM optimized geometry shows that angle X-H---Y is 165° for O-H---O between mAb light chain S30 and RBD N501. High level MP2 calculations...

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Detalles Bibliográficos
Autores principales: Liu, Yuemin, Sulaiman, Hana F., Johnson, Bruce R., Ma, Rulong, Gao, Yunxiang, Fernando, Harshica, Amarasekara, Ananda, Ashley-Oyewole, Andrea, Fan, Huajun, Ingram, Heaven N., Briggs, James M.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Published by Elsevier Ltd. 2023
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9811887/
https://www.ncbi.nlm.nih.gov/pubmed/36610304
http://dx.doi.org/10.1016/j.compbiolchem.2023.107810

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