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Grace Gupta

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2020 – today

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2024
[j3]
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  - journals/jcisd/RaisinghaniAGXTV24
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  - https://dblp.org/rec/journals/jcisd/RaisinghaniAGXTV24
Nishank Raisinghani, Mohammed Alshahrani, Grace Gupta, Sian Xiao, Peng Tao, Gennady Verkhivker:
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. J. Chem. Inf. Model. 64(5): 1657-1681 (2024)
2023
[j2]
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  - journals/jcisd/XiaoAGTV23
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Sian Xiao, Mohammed Alshahrani, Grace Gupta, Peng Tao, Gennady Verkhivker:
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. J. Chem. Inf. Model. 63(16): 5272-5296 (2023)
2021
[j1]
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Gennady M. Verkhivker, Steve Agajanian, Deniz Yasar Oztas, Grace Gupta:
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. J. Chem. Inf. Model. 61(10): 5172-5191 (2021)

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