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AlphaFold2-Enabled Atomistic Modeling of Structure, Conformational Ensembles, and Binding Energetics of the SARS-CoV-2 Omicron BA.2.86 Spike Protein with ACE2 Host Receptor and Antibodies: Compensatory Functional Effects of Binding Hotspots in Modulating Mechanisms of Receptor Binding and Immune Escape.

Nishank RaisinghaniMohammed AlshahraniGrace GuptaSian XiaoPeng TaoGennady Verkhivker
Published in: J. Chem. Inf. Model. (2024)
Keyphrases
  • immune response
  • hiv protease
  • dna binding
  • drug discovery
  • protein folding
  • mechanisms underlying
  • genetic algorithm
  • coarse grained