Dissecting binding and immune evasion mechanisms for ultrapotent Class I and Class 4/1 neutralizing antibodies of SARS-CoV-2 spike protein using a multi-pronged computational approach: neutral frustration architecture of binding interfaces and immune escape hotspots drives adaptive evolution.

Abstract excerpt

The relentless evolution of SARS-CoV-2 underscores the urgent need to decipher the molecular principles that enable certain antibodies to maintain exceptional breadth and resilience against immune escape. In this study, we employ a multi-pronged computational framework integrating structural analysis, conformational dynamics, mutational scanning, MM-GBSA binding energetics, and the landscape-based frustration...

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