Allosteric Control of Structural Mimicry and Mutational Escape in the SARS-CoV-2 Spike Protein Complexes with the ACE2 Decoys and Miniprotein Inhibitors: A Network-Based Approach for Mutational Profiling of Binding and Signaling. - Gennady M. Verkhivker; Steve Agajanian; Deniz Yasar Oztas; Grace Gupta (J. Chem. Inf. Model., 2021)

Markov State Models and Perturbation-Based Approaches Reveal Distinct Dynamic Signatures and Hidden Allosteric Pockets in the Emerging SARS-Cov-2 Spike Omicron Variant Complexes with the Host Receptor: The Interplay of Dynamics and Convergent Evolution Modulates Allostery and Functional Mechanisms. - Sian Xiao; Mohammed Alshahrani; Grace Gupta; Peng Tao 001; Gennady Verkhivker (J. Chem. Inf. Model., 2023)

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 Raisinghani; Mohammed Alshahrani; Grace Gupta; Sian Xiao; Peng Tao 001; Gennady Verkhivker (J. Chem. Inf. Model., 2024)