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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.
Explore Protein Conformational Space With Variational Autoencoder.
Tian H, Jiang X, Trozzi F, Xiao S, Larson EC, Tao P. Tian H, et al. Among authors: xiao s. Front Mol Biosci. 2021 Nov 12;8:781635. doi: 10.3389/fmolb.2021.781635. eCollection 2021. Front Mol Biosci. 2021. PMID: 34869602 Free PMC article.
Machine learning and protein allostery.
Xiao S, Verkhivker GM, Tao P. Xiao S, et al. Trends Biochem Sci. 2023 Apr;48(4):375-390. doi: 10.1016/j.tibs.2022.12.001. Epub 2022 Dec 21. Trends Biochem Sci. 2023. PMID: 36564251 Free PMC article. Review.
Probing Conformational Landscapes of Binding and Allostery in the SARS-CoV-2 Omicron Variant Complexes Using Microsecond Atomistic Simulations and Perturbation-Based Profiling Approaches: Hidden Role of Omicron Mutations as Modulators of Allosteric Signaling and Epistatic Relationships.
Verkhivker G, Alshahrani M, Gupta G, Xiao S, Tao P. Verkhivker G, et al. Among authors: xiao s. bioRxiv [Preprint]. 2023 May 4:2023.05.03.539337. doi: 10.1101/2023.05.03.539337. bioRxiv. 2023. PMID: 37205479 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. bioRxiv [Preprint]. 2023 May 22:2023.05.20.541592. doi: 10.1101/2023.05.20.541592. bioRxiv. 2023. PMID: 37292827 Free PMC article. Updated. Preprint.
7,142 results