Dynamic mutational profiling of binding interactions and allosteric networks in conformational ensembles of the SARS-CoV-2 spike protein complexes with classes of antibodies targeting cryptic binding sites: confluence of binding and allostery determines molecular mechanisms and hotspots of immune escape

Abstract excerpt

The ongoing evolution of SARS-CoV-2 variants has underscored the need to understand not only the structural basis of antibody recognition but also the dynamic and allosteric mechanisms that could be the underlying contributors to their complex broad and escape-resistant neutralization activities. In this study, we employed a multi-scale approach integrating structural analysis, hierarchical molecular simulations,...

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