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Computational analysis of protein stability and allosteric interaction networks in distinct conformational forms of the SARS-CoV-2 spike D614G mutant: reconciling functional mechanisms through allosteric model of spike regulation.
Verkhivker GM, Agajanian S, Oztas D, Gupta G. Verkhivker GM, et al. Among authors: agajanian s. J Biomol Struct Dyn. 2022;40(20):9724-9741. doi: 10.1080/07391102.2021.1933594. Epub 2021 Jun 1. J Biomol Struct Dyn. 2022. PMID: 34060425
Comparative Perturbation-Based Modeling of the SARS-CoV-2 Spike Protein Binding with Host Receptor and Neutralizing Antibodies: Structurally Adaptable Allosteric Communication Hotspots Define Spike Sites Targeted by Global Circulating Mutations.
Verkhivker GM, Agajanian S, Oztas DY, Gupta G. Verkhivker GM, et al. Among authors: agajanian s. Biochemistry. 2021 May 18;60(19):1459-1484. doi: 10.1021/acs.biochem.1c00139. Epub 2021 Apr 26. Biochemistry. 2021. PMID: 33900725
Dynamic Profiling of Binding and Allosteric Propensities of the SARS-CoV-2 Spike Protein with Different Classes of Antibodies: Mutational and Perturbation-Based Scanning Reveals the Allosteric Duality of Functionally Adaptable Hotspots.
Verkhivker G, Agajanian S, Oztas D, Gupta G. Verkhivker G, et al. Among authors: agajanian s. J Chem Theory Comput. 2021 Jul 13;17(7):4578-4598. doi: 10.1021/acs.jctc.1c00372. Epub 2021 Jun 17. J Chem Theory Comput. 2021. PMID: 34138559
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.
Verkhivker GM, Agajanian S, Oztas DY, Gupta G. Verkhivker GM, et al. Among authors: agajanian s. J Chem Inf Model. 2021 Oct 25;61(10):5172-5191. doi: 10.1021/acs.jcim.1c00766. Epub 2021 Sep 22. J Chem Inf Model. 2021. PMID: 34551245
Landscape-Based Protein Stability Analysis and Network Modeling of Multiple Conformational States of the SARS-CoV-2 Spike D614G Mutant: Conformational Plasticity and Frustration-Induced Allostery as Energetic Drivers of Highly Transmissible Spike Variants.
Verkhivker GM, Agajanian S, Kassab R, Krishnan K. Verkhivker GM, et al. Among authors: agajanian s. J Chem Inf Model. 2022 Apr 25;62(8):1956-1978. doi: 10.1021/acs.jcim.2c00124. Epub 2022 Apr 4. J Chem Inf Model. 2022. PMID: 35377633
Frustration-driven allosteric regulation and signal transmission in the SARS-CoV-2 spike omicron trimer structures: a crosstalk of the omicron mutation sites allosterically regulates tradeoffs of protein stability and conformational adaptability.
Verkhivker GM, Agajanian S, Kassab R, Krishnan K. Verkhivker GM, et al. Among authors: agajanian s. Phys Chem Chem Phys. 2022 Jul 27;24(29):17723-17743. doi: 10.1039/d2cp01893d. Phys Chem Chem Phys. 2022. PMID: 35839100
17 results