PASSerRank: Prediction of allosteric sites with learning to rank. - Hao Tian 010; Sian Xiao; Xi Jiang 008; Peng Tao 001 (J. Comput. Chem., 2023)

LAST: Latent Space-Assisted Adaptive Sampling for Protein Trajectories. - Hao Tian 010; Xi Jiang 008; Sian Xiao; Hunter La Force; Eric C. Larson; Peng Tao 001 (J. Chem. Inf. Model., 2023)

PASSer: fast and accurate prediction of protein allosteric sites. - Hao Tian 010; Sian Xiao; Xi Jiang 008; Peng Tao 001 (Nucleic Acids Res., 2023)

Markov State Models and Perturbation-Based Approaches Reveal Distinct Dynamic Signatures and Hidden Allosteric Pockets in the Emerging SARS-Cov-2 Spike Omicron Variant Complexes with the Host Receptor: The Interplay of Dynamics and Convergent Evolution Modulates Allostery and Functional Mechanisms. - Sian Xiao; Mohammed Alshahrani; Grace Gupta; Peng Tao 001; Gennady Verkhivker (J. Chem. Inf. Model., 2023)

AlphaFold2-Enabled Atomistic Modeling of Structure, Conformational Ensembles, and Binding Energetics of the SARS-CoV-2 Omicron BA.2.86 Spike Protein with ACE2 Host Receptor and Antibodies: Compensatory Functional Effects of Binding Hotspots in Modulating Mechanisms of Receptor Binding and Immune Escape. - Nishank Raisinghani; Mohammed Alshahrani; Grace Gupta; Sian Xiao; Peng Tao 001; Gennady Verkhivker (J. Chem. Inf. Model., 2024)

β-sheets mediate the conformational change and allosteric signal transmission between the AsLOV2 termini. - Sian Xiao; Mayar Tarek Ibrahim; Gennady M. Verkhivker; Brian D. Zoltowski; Peng Tao 001 (J. Comput. Chem., 2024)