Grace Gupta - researchr alias

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Viewing Publication 1 - 3 from 3

2024

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 EscapeNishank Raisinghani, Mohammed Alshahrani, Grace Gupta, Sian Xiao, Peng Tao 0001, Gennady Verkhivker. jcisd, 64(5):1657-1681, March 2024. [doi]

2023

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 MechanismsSian Xiao, Mohammed Alshahrani, Grace Gupta, Peng Tao 0001, Gennady Verkhivker. jcisd, 63(16):5272-5296, August 2023. [doi]

2021

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 SignalingGennady M. Verkhivker, Steve Agajanian, Deniz Yasar Oztas, Grace Gupta. jcisd, 61(10):5172-5191, 2021. [doi]

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