| PASSer: Prediction of allosteric sites server H Tian, X Jiang, P Tao Machine learning: science and technology 2 (3), 035015, 2021 | 56 | 2021 |
| ADMETboost: a web server for accurate ADMET prediction H Tian, R Ketkar, P Tao Journal of molecular modeling 28 (12), 408, 2022 | 51 | 2022 |
| PASSer2. 0: accurate prediction of protein allosteric sites through automated machine learning S Xiao, H Tian, P Tao Frontiers in molecular biosciences 9, 879251, 2022 | 37 | 2022 |
| PASSer: fast and accurate prediction of protein allosteric sites H Tian, S Xiao, X Jiang, P Tao Nucleic Acids Research 51 (W1), W427-W431, 2023 | 36 | 2023 |
| Explore protein conformational space with variational autoencoder H Tian, X Jiang, F Trozzi, S Xiao, EC Larson, P Tao Frontiers in molecular biosciences 8, 781635, 2021 | 35 | 2021 |
| Deciphering the Allosteric Process of the Phaeodactylum tricornutum Aureochrome 1a LOV Domain H Tian, F Trozzi, BD Zoltowski, P Tao The Journal of Physical Chemistry B 124 (41), 8960-8972, 2020 | 25 | 2020 |
| Unraveling the energetic significance of chemical events in enzyme catalysis via machine-learning based regression approach Z Song, H Zhou, H Tian, X Wang, P Tao Communications Chemistry 3 (1), 134, 2020 | 22 | 2020 |
| PASSerRank: Prediction of allosteric sites with learning to rank H Tian, S Xiao, X Jiang, P Tao Journal of computational chemistry 44 (28), 2223-2229, 2023 | 18* | 2023 |
| Probing conformational landscapes and mechanisms of allosteric communication in the functional states of the ABL kinase domain using multiscale simulations and network-based … K Krishnan, H Tian, P Tao, GM Verkhivker The Journal of Chemical Physics 157 (24), 2022 | 15 | 2022 |
| Analyzing and predicting the viscosity of polymer nanocomposites in the conditions of temperature, shear rate, and nanoparticle loading with molecular dynamics simulations and … H Li, H Tian, Y Chen, S Xiao, X Zhao, Y Gao, L Zhang The Journal of Physical Chemistry B 127 (15), 3596-3605, 2023 | 14 | 2023 |
| Deciphering the protein motion of S1 subunit in SARS-CoV-2 spike glycoprotein through integrated computational methods H Tian, P Tao Journal of Biomolecular Structure and Dynamics 39 (17), 6705-6712, 2021 | 13 | 2021 |
| LAST: Latent Space-Assisted Adaptive Sampling for Protein Trajectories H Tian, X Jiang, S Xiao, H La Force, EC Larson, P Tao Journal of chemical information and modeling 63 (1), 67-75, 2022 | 11 | 2022 |
| Mechanistic insights into enzyme catalysis from explaining machine-learned quantum mechanical and molecular mechanical minimum energy pathways Z Song, F Trozzi, H Tian, C Yin, P Tao ACS Physical Chemistry Au 2 (4), 316-330, 2022 | 11 | 2022 |
| ivis dimensionality reduction framework for biomacromolecular simulations H Tian, P Tao Journal of chemical information and modeling 60 (10), 4569-4581, 2020 | 9 | 2020 |
| A benchmark study of graph models for molecular acute toxicity prediction R Ketkar, Y Liu, H Wang, H Tian International Journal of Molecular Sciences 24 (15), 11966, 2023 | 7 | 2023 |
| Integration of a randomized sequence scanning approach in AlphaFold2 and local frustration profiling of conformational states enable interpretable atomistic characterization of … N Raisinghani, M Alshahrani, G Gupta, H Tian, S Xiao, P Tao, ... Journal of Chemical Theory and Computation 20 (12), 5317-5336, 2024 | 5 | 2024 |
| Unveiling the structural features that regulate carbapenem deacylation in KPC-2 through QM/MM and interpretable machine learning C Yin, Z Song, H Tian, T Palzkill, P Tao Physical Chemistry Chemical Physics 25 (2), 1349-1362, 2023 | 4 | 2023 |
| Assessments of Variational Autoencoder in Protein Conformation Exploration S Xiao, Z Song, H Tian, P Tao Journal of computational biophysics and chemistry 22 (04), 489-501, 2023 | 3 | 2023 |
| Exploring Protein Conformations and Functions Through Molecular Dynamics Simulations and Machine Learning H Tian | | 2023 |
| Identifying protein allosteric sites through automated machine learning S Xiao, H Tian, P Tao American Chemical Society SciMeetings 3 (1), 2022 | | 2022 |
Peng Tao (陶鹏)Associate Professor, Chemistry Department, Southern Methodist UniversityVerified email at smu.edu