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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: verkhivker g. 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.
Microsecond Molecular Dynamics Simulations and Markov State Models of Mutation-Induced Allosteric Mechanisms for the Light-Oxygen-Voltage 2 Protein : Revealing Structural Basis of Signal Transmission Induced by Photoactivation of the Light Protein State.
Xiao S, Ibrahim MT, Verkhivker GM, Zoltowski BD, Tao P. Xiao S, et al. bioRxiv [Preprint]. 2023 Dec 23:2023.12.22.573121. doi: 10.1101/2023.12.22.573121. bioRxiv. 2023. PMID: 38187662 Free PMC article. Preprint.
Interpretable Atomistic Prediction and Functional Analysis of Conformational Ensembles and Allosteric States in Protein Kinases Using AlphaFold2 Adaptation with Randomized Sequence Scanning and Local Frustration Profiling.
Raisinghani N, Alshahrani M, Gupta G, Tian H, Xiao S, Tao P, Verkhivker G. Raisinghani N, et al. Among authors: verkhivker g. bioRxiv [Preprint]. 2024 Feb 20:2024.02.15.580591. doi: 10.1101/2024.02.15.580591. bioRxiv. 2024. Update in: J Chem Theory Comput. 2024 Jun 25;20(12):5317-5336. doi: 10.1021/acs.jctc.4c00222. PMID: 38496487 Free PMC article. Updated. Preprint.
Markov State Models and Perturbation-Based Approaches Reveal Distinct Dynamic Signatures and Hidden Allosteric Pockets in the Emerging SARS-Cov-2 Spike Omicron Variants Complexes with the Host Receptor: The Interplay of Dynamics and Convergent Evolution Modulates Allostery and Functional Mechanisms.
Xiao S, Alshahrani M, Gupta G, Tao P, Verkhivker G. Xiao S, et al. Among authors: verkhivker g. bioRxiv [Preprint]. 2023 May 22:2023.05.20.541592. doi: 10.1101/2023.05.20.541592. bioRxiv. 2023. Update in: J Chem Inf Model. 2023 Aug 28;63(16):5272-5296. doi: 10.1021/acs.jcim.3c00778. PMID: 37292827 Free PMC article. Updated. Preprint.
Prediction of Conformational Ensembles and Structural Effects of State-Switching Allosteric Mutants in the Protein Kinases Using Comparative Analysis of AlphaFold2 Adaptations with Sequence Masking and Shallow Subsampling.
Raisinghani N, Alshahrani M, Gupta G, Tian H, Xiao S, Tao P, Verkhivker G. Raisinghani N, et al. Among authors: verkhivker g. bioRxiv [Preprint]. 2024 May 18:2024.05.17.594786. doi: 10.1101/2024.05.17.594786. bioRxiv. 2024. PMID: 38798650 Free PMC article. Preprint.
Examining Functional Linkages Between Conformational Dynamics, Protein Stability and Evolution of Cryptic Binding Pockets in the SARS-CoV-2 Omicron Spike Complexes with the ACE2 Host Receptor: Recombinant Omicron Variants Mediate Variability of Conserved Allosteric Sites and Binding Epitopes.
Alshahrani M, Gupta G, Xiao S, Tao P, Verkhivker G. Alshahrani M, et al. Among authors: verkhivker g. bioRxiv [Preprint]. 2023 Sep 12:2023.09.11.557205. doi: 10.1101/2023.09.11.557205. bioRxiv. 2023. PMID: 37745525 Free PMC article. Preprint.
Atomistic Prediction of Structures, Conformational Ensembles and Binding Energetics for the SARS-CoV-2 Spike JN.1, KP.2 and KP.3 Variants Using AlphaFold2 and Molecular Dynamics Simulations: Mutational Profiling and Binding Free Energy Analysis Reveal Epistatic Hotspots of the ACE2 Affinity and Immune Escape.
Raisinghani N, Alshahrani M, Gupta G, Verkhivker G. Raisinghani N, et al. Among authors: verkhivker g. bioRxiv [Preprint]. 2024 Jul 10:2024.07.09.602810. doi: 10.1101/2024.07.09.602810. bioRxiv. 2024. Update in: Viruses. 2024 Sep 13;16(9):1458. doi: 10.3390/v16091458. PMID: 39026832 Free PMC article. Updated. Preprint.
153 results