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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.
Raisinghani N, Alshahrani M, Gupta G, Xiao S, Tao P, Verkhivker G. Raisinghani N, et al. Among authors: xiao s. Phys Chem Chem Phys. 2024 Jun 13. doi: 10.1039/d4cp01372g. Online ahead of print. Phys Chem Chem Phys. 2024. PMID: 38869513
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.
Raisinghani N, Alshahrani M, Gupta G, Tian H, Xiao S, Tao P, Verkhivker GM. Raisinghani N, et al. Among authors: xiao s. J Chem Theory Comput. 2024 Jun 12. doi: 10.1021/acs.jctc.4c00222. Online ahead of print. J Chem Theory Comput. 2024. PMID: 38865109
7,191 results