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Page 1
Integrated Computational Approaches and Tools forAllosteric Drug Discovery.
Sheik Amamuddy O, Veldman W, Manyumwa C, Khairallah A, Agajanian S, Oluyemi O, Verkhivker G, Tastan Bishop O. Sheik Amamuddy O, et al. Among authors: agajanian s. Int J Mol Sci. 2020 Jan 28;21(3):847. doi: 10.3390/ijms21030847. Int J Mol Sci. 2020. PMID: 32013012 Free PMC article. Review.
Integrating Conformational Dynamics and Perturbation-Based Network Modeling for Mutational Profiling of Binding and Allostery in the SARS-CoV-2 Spike Variant Complexes with Antibodies: Balancing Local and Global Determinants of Mutational Escape Mechanisms.
Verkhivker G, Agajanian S, Kassab R, Krishnan K. Verkhivker G, et al. Among authors: agajanian s. Biomolecules. 2022 Jul 10;12(7):964. doi: 10.3390/biom12070964. Biomolecules. 2022. PMID: 35883520 Free PMC article.
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
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
Probing Mechanisms of Binding and Allostery in the SARS-CoV-2 Spike Omicron Variant Complexes with the Host Receptor: Revealing Functional Roles of the Binding Hotspots in Mediating Epistatic Effects and Communication with Allosteric Pockets.
Verkhivker G, Agajanian S, Kassab R, Krishnan K. Verkhivker G, et al. Among authors: agajanian s. Int J Mol Sci. 2022 Sep 29;23(19):11542. doi: 10.3390/ijms231911542. Int J Mol Sci. 2022. PMID: 36232845 Free PMC article.
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