Leak Proof PDBBind: A Reorganized Dataset of Protein-Ligand Complexes for More Generalizable Binding Affinity Prediction

por Li, Jie, Guan, Xingyi, Zhang, Oufan, Sun, Kunyang, Wang, Yingze, Bagni, Dorian, Head-Gordon, Teresa
Publicado 2023

Local Disordered Region Sampling (LDRS) for Ensemble Modeling of Proteins with Experimentally Undetermined or Low Confidence Prediction Segments

por Liu, Zi Hao, Teixeira, João M.C., Zhang, Oufan, Tsangaris, Thomas E., Li, Jie, Gradinaru, Claudiu C., Head-Gordon, Teresa, Forman-Kay, Julie D.
Publicado 2023

ChatGPT Research Group for Optimizing the Crystallinity of MOFs and COFs

por Zheng, Zhiling, Zhang, Oufan, Nguyen, Ha L., Rampal, Nakul, Alawadhi, Ali H., Rong, Zichao, Head-Gordon, Teresa, Borgs, Christian, Chayes, Jennifer T., Yaghi, Omar M.
Publicado 2023

A benchmark dataset for Hydrogen Combustion

por Guan, Xingyi, Das, Akshaya, Stein, Christopher J., Heidar-Zadeh, Farnaz, Bertels, Luke, Liu, Meili, Haghighatlari, Mojtaba, Li, Jie, Zhang, Oufan, Hao, Hongxia, Leven, Itai, Head-Gordon, Martin, Head-Gordon, Teresa
Publicado 2022

NewtonNet: a Newtonian message passing network for deep learning of interatomic potentials and forces

por Haghighatlari, Mojtaba, Li, Jie, Guan, Xingyi, Zhang, Oufan, Das, Akshaya, Stein, Christopher J., Heidar-Zadeh, Farnaz, Liu, Meili, Head-Gordon, Martin, Bertels, Luke, Hao, Hongxia, Leven, Itai, Head-Gordon, Teresa
Publicado 2022

IDPConformerGenerator: A Flexible Software Suite for Sampling the Conformational Space of Disordered Protein States

por Teixeira, João M. C., Liu, Zi Hao, Namini, Ashley, Li, Jie, Vernon, Robert M., Krzeminski, Mickaël, Shamandy, Alaa A., Zhang, Oufan, Haghighatlari, Mojtaba, Yu, Lei, Head-Gordon, Teresa, Forman-Kay, Julie D.
Publicado 2022