iScience · 2022 · 53 citations · 120 references
Life SciencesInfectious DiseasesMolecular BiologyHost-pathogen InteractionsMolecular VirologyVirologyHost-virus InteractionsViral AttachmentViral GenomicsViral InfectionsViral PathogenesisViral StructureEffector-host Protein InteractionsHost Protein InteractionsMolecular Consequence AssessmentSars-cov-2 InfectionSpike Glycoprotein BindingSpike MorphologyViral Spike ProteinsVirus-host Protein Interactions
methods, in addition to Nb-binding assays. Our study elucidates the molecular origin of the ability of Beta and Delta variants to evade selected antibodies, such as REGN10933, LY-CoV555, B38, C105, or H11-H4, while being insensitive to others including REGN10987. Experiments confirm that nanobody Nb20 retains neutralizing activity against the Delta variant. The substitutions T478K and L452R in the Delta variant enhance associations with ACE2, whereas P681R promotes recognition by proteases, thus facilitating viral entry. The Ab-specific responses of variants highlight how full-atomic structure and dynamics analyses are required for assessing the response to newly emerging variants.
120
VMD: Visual molecular dynamics
William Humphrey, Andrew Dalke, Klaus Schulten · Journal of Molecular Graphics · 1996 · 66.6K citations
A smooth particle mesh Ewald method
Ulrich Essmann, L. Perera, Max L. Berkowitz et al. · The Journal of Chemical Physics · 1995 · 22.9K citations
Development and testing of a general amber force field
Junmei Wang, Romain M. Wolf, James W. Caldwell et al. · Journal of Computational Chemistry · 2004 · 19.6K citations