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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Veröffentlicht in:	Computational biology and chemistry 2023-02, Vol.102, p.107810-107810, Article 107810
Hauptverfasser:	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.
Format:	Artikel
Sprache:	eng
Schlagworte:	Asparagine 501 COVID-19 COVID-19 Vaccines Humans Hydrogen Intermolecular interaction Monoclonal antibody Oxygen Protein Binding QM/MM Receptor binding domain SARS-CoV-2 Spike glycoprotein
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