| ChatGPT chemistry assistant for text mining and the prediction of MOF synthesis Z Zheng, O Zhang, C Borgs, JT Chayes, OM Yaghi Journal of the American Chemical Society 145 (32), 18048-18062, 2023 | 228 | 2023 |
| NewtonNet: a Newtonian message passing network for deep learning of interatomic potentials and forces M Haghighatlari, J Li, X Guan, O Zhang, A Das, CJ Stein, F Heidar-Zadeh, ... Digital Discovery 1 (3), 333-343, 2022 | 109 | 2022 |
| Chatgpt research group for optimizing the crystallinity of mofs and cofs Z Zheng, O Zhang, HL Nguyen, N Rampal, AH Alawadhi, Z Rong, ... ACS Central Science 9 (11), 2161-2170, 2023 | 60 | 2023 |
| IDPConformerGenerator: a flexible software suite for sampling the conformational space of disordered protein states JMC Teixeira, ZH Liu, A Namini, J Li, RM Vernon, M Krzeminski, ... The Journal of Physical Chemistry A 126 (35), 5985-6003, 2022 | 34 | 2022 |
| Learning to evolve structural ensembles of unfolded and disordered proteins using experimental solution data O Zhang, M Haghighatlari, J Li, ZH Liu, A Namini, J Teixeira, ... The Journal of Chemical Physics 158 (17), 2023 | 24 | 2023 |
| A benchmark dataset for Hydrogen Combustion X Guan, A Das, CJ Stein, F Heidar-Zadeh, L Bertels, M Liu, ... Scientific data 9 (1), 215, 2022 | 18 | 2022 |
| Leak proof PDBBind: A reorganized dataset of protein-ligand complexes for more generalizable binding affinity prediction J Li, X Guan, O Zhang, K Sun, Y Wang, D Bagni, T Head-Gordon ArXiv, arXiv: 2308.09639 v2, 2024 | 11 | 2024 |
| Learning correlations between internal coordinates to improve 3d cartesian coordinates for proteins J Li, O Zhang, S Lee, A Namini, ZH Liu, JMC Teixeira, JD Forman-Kay, ... Journal of chemical theory and computation 19 (14), 4689-4700, 2023 | 10 | 2023 |
| Local disordered region sampling (LDRS) for ensemble modeling of proteins with experimentally undetermined or low confidence prediction segments ZH Liu, JMC Teixeira, O Zhang, TE Tsangaris, J Li, CC Gradinaru, ... Bioinformatics 39 (12), btad739, 2023 | 9 | 2023 |
| Protein dynamics to define and refine disordered protein ensembles PM Naullage, M Haghighatlari, A Namini, JMC Teixeira, J Li, O Zhang, ... The Journal of Physical Chemistry B 126 (9), 1885-1894, 2022 | 9 | 2022 |
| Leak Proof PDBBind: A Reorganized Dataset of Protein-Ligand Complexes for More Generalizable Binding Affinity Prediction. arXiv 2023 J Li, X Guan, O Zhang, K Sun, Y Wang, D Bagni, T Head-Gordon arXiv preprint arXiv:2308.09639, 0 | 9 | |
| A Curated Rotamer Library for Common Post-Translational Modifications of Proteins O Zhang, SA Naik, ZH Liu, J Forman-Kay, T Head-Gordon ArXiv, 2024 | 3 | 2024 |
| SPyCi-PDB: a modular command-line interface for back-calculating experimental datatypes of protein structures ZH Liu, O Zhang, JMC Teixeira, J Li, T Head-Gordon, JD Forman-Kay Journal of open source software 8 (85), 2023 | 3 | 2023 |
| Mining for Potent Inhibitors through Artificial Intelligence and Physics: A Unified Methodology for Ligand Based and Structure Based Drug Design J Li, O Zhang, K Sun, Y Wang, X Guan, D Bagni, M Haghighatlari, ... Journal of Chemical Information and Modeling, 2024 | 2 | 2024 |
| Computational methods to investigate intrinsically disordered proteins and their complexes ZH Liu, M Tsanai, O Zhang, J Forman-Kay, T Head-Gordon ArXiv, arXiv: 2409.02240 v1, 2024 | 1 | 2024 |
| Idpconformergenerator: A flexible software suite for sampling the conformational space of disordered protein states JMC Teixeira, ZH Liu, A Namini, J Li, RM Vernon, M Krzeminski, ... Biophysical Journal 122 (3), 204a, 2023 | 1 | 2023 |
| Biological Insights from Integrative Modeling of Intrinsically Disordered Protein Systems ZH Liu, M Tsanai, O Zhang, T Head-Gordon, J Forman-Kay arXiv preprint arXiv:2412.19875, 2024 | | 2024 |
| PDBBind Optimization to Create a High-Quality Protein-Ligand Binding Dataset for Binding Affinity Prediction Y Wang, K Sun, J Li, X Guan, O Zhang, D Bagni, T Head-Gordon arXiv preprint arXiv:2411.01223, 2024 | | 2024 |
| Reinforcement Learning with Real-time Docking of 3D Structures to Cover Chemical Space: Mining for Potent SARS-CoV-2 Main Protease Inhibitors J Li, O Zhang, FL Kearns, M Haghighatlari, C Parks, X Guan, I Leven, ... arXiv preprint arXiv:2110.01806, 2021 | | 2021 |
