Sian Xiao
22PUBLICATIONS
9CO-AUTHORS
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Publications (22)
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|Nov 01, 2024
Probing Functional Allosteric States and Conformational Ensembles of the Allosteric Protein Kinase States and Mutants: Atomistic Modeling and Comparative Analysis of AlphaFold2, OmegaFold, and AlphaFlow Approaches and Adaptations.Nishank Raisinghani, Mohammed Alshahrani, Grace Gupta
|Jun 13, 2024
Exploring conformational landscapes and binding mechanisms of convergent evolution for the SARS-CoV-2 spike Omicron variant complexes with the ACE2 receptor using AlphaFold2-based structural ensembles and molecular dynamics simulations.Nishank Raisinghani, Mohammed Alshahrani, Grace Gupta
|Jun 12, 2024
Integration of a Randomized Sequence Scanning Approach in AlphaFold2 and Local Frustration Profiling of Conformational States Enable Interpretable Atomistic Characterization of Conformational Ensembles and Detection of Hidden Allosteric States in the ABL1 Protein Kinase.Nishank Raisinghani, Mohammed Alshahrani, Grace Gupta
|May 27, 2024
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.Nishank Raisinghani, Mohammed Alshahrani, Grace Gupta
|May 02, 2024
AlphaFold2 Predictions of Conformational Ensembles and Atomistic Simulations of the SARS-CoV-2 Spike XBB Lineages Reveal Epistatic Couplings between Convergent Mutational Hotspots that Control ACE2 Affinity.Nishank Raisinghani, Mohammed Alshahrani, Grace Gupta
|Apr 15, 2024
Predicting Functional Conformational Ensembles and Binding Mechanisms of Convergent Evolution for SARS-CoV-2 Spike Omicron Variants Using AlphaFold2 Sequence Scanning Adaptations and Molecular Dynamics Simulations.Nishank Raisinghani, Mohammed Alshahrani, Grace Gupta
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