Jie Li

Publication Activity (10 Years)

Years Active: 2020-2024
Publications (10 Years): 19

Top Topics

Molecular Dynamics Simulations

Artificial Intelligence

Top Venues

Journal of chemical theory and computation

The Journal of chemical physics

Journal of open source software

The journal of physical chemistry. B

This page only lists publications with an associated author ORCID identifier.

Publications

Jie Li, Oufan Zhang, Kunyang Sun, Yingze Wang, Xingyi Guan, Dorian Bagni, Mojtaba Haghighatlari, Fiona L Kearns, Doraiswami Ramkrishna, Rommie Elizabeth Amaro, Teresa Head-Gordon
Mining for Potent Inhibitors through Artificial Intelligence and Physics: A Unified Methodology for Ligand Based and Structure Based Drug Design. Journal of chemical information and modeling (2024)
Jie Li, Jiashu Liang, Zhe Wang, Aleksandra L Ptaszek, Xiao Liu, Brad Ganoe, Martin Head-Gordon, Teresa Head-Gordon
Highly Accurate Prediction of NMR Chemical Shifts from Low-Level Quantum Mechanics Calculations Using Machine Learning. Journal of chemical theory and computation 20 (5) (2024)
Jie Li, Jiashu Liang, Zhe Wang, Aleksandra L Ptaszek, Xiao Liu, Brad Ganoe, Martin Head-Gordon, Teresa Head-Gordon
Highly Accurate Prediction of NMR Chemical Shifts from Low-Level Quantum Mechanics Calculations Using Machine Learning. Journal of chemical theory and computation (2024)
Jie Li, Jiashu Liang, Zhe Wang, Aleksandra L Ptaszek, Xiao Liu, Brad Ganoe, Martin Head-Gordon, Teresa Head-Gordon
Highly Accurate Prediction of NMR Chemical Shifts from Low-Level Quantum Mechanics Calculations Using Machine Learning. Journal of chemical theory and computation 20 (5) (2024)
Zi Hao Liu, Oufan Zhang, João M C Teixeira, Jie Li, Teresa Head-Gordon, Julie Deborah Forman-Kay
SPyCi-PDB: A modular command-line interface for back-calculating experimental datatypes of protein structures. Journal of open source software 8 (85) (2023)
Jonathan Wong, Brad Ganoe, Xiao Liu, Tim Stauch, Joonho Lee, Jiashu Liang, Zhe Wang, Jie Li, Adam Rettig, Teresa Head-Gordon, Martin Head-Gordon
An in-silico NMR laboratory for nuclear magnetic shieldings computed via finite fields: Exploring nucleus-specific renormalizations of MP2 and MP3. The Journal of chemical physics 158 (16) (2023)
Zi Hao Liu, Oufan Zhang, João M C Teixeira, Jie Li, Teresa Head-Gordon, Julie Deborah Forman-Kay
SPyCi-PDB: A modular command-line interface for back-calculating experimental datatypes of protein structures. Journal of open source software 8 (85) (2023)
Jiashu Liang, Zhe Wang, Jie Li, Jonathan Wong, Xiao Liu, Brad Ganoe, Teresa Head-Gordon, Martin Head-Gordon
Efficient Calculation of NMR Shielding Constants Using Composite Method Approximations and Locally Dense Basis Sets. Journal of chemical theory and computation (2023)
Zi Hao Liu, João M C Teixeira, Oufan Zhang, Thomas E Tsangaris, Jie Li, Claudiu C Gradinaru, Teresa Head-Gordon, Julie Deborah Forman-Kay
Local Disordered Region Sampling (LDRS) for Ensemble Modeling of Proteins with Experimentally Undetermined or Low Confidence Prediction Segments. bioRxiv : the preprint server for biology (2023)
Jonathan Wong, Brad Ganoe, Xiao Liu, Tim Stauch, Joonho Lee, Jiashu Liang, Zhe Wang, Jie Li, Adam Rettig, Teresa Head-Gordon, Martin Head-Gordon
An in-silico NMR laboratory for nuclear magnetic shieldings computed via finite fields: Exploring nucleus-specific renormalizations of MP2 and MP3. The Journal of chemical physics 158 (16) (2023)
Jie Li, Oufan Zhang, Seokyoung Lee, Ashley Namini, Zi Hao Liu, João M C Teixeira, Julie Deborah Forman-Kay, Teresa Head-Gordon
Learning Correlations between Internal Coordinates to Improve 3D Cartesian Coordinates for Proteins. Journal of chemical theory and computation (2023)
Jonathan Wong, Brad Ganoe, Xiao Liu, Tim Stauch, Joonho Lee, Jiashu Liang, Zhe Wang, Jie Li, Adam Rettig, Teresa Head-Gordon, Martin Head-Gordon
An in-silico NMR laboratory for nuclear magnetic shieldings computed via finite fields: Exploring nucleus-specific renormalizations of MP2 and MP3. The Journal of chemical physics 158 (16) (2023)
Jiashu Liang, Zhe Wang, Jie Li, Jonathan Wong, Xiao Liu, Brad Ganoe, Teresa Head-Gordon, Martin Head-Gordon
Efficient Calculation of NMR Shielding Constants Using Composite Method Approximations and Locally Dense Basis Sets. Journal of chemical theory and computation (2023)
Oufan Zhang, Mojtaba Haghighatlari, Jie Li, Zi Hao Liu, Ashley Namini, João M C Teixeira, Julie Deborah Forman-Kay, Teresa Head-Gordon
Learning to evolve structural ensembles of unfolded and disordered proteins using experimental solution data. The Journal of chemical physics 158 (17) (2023)
Jie Li, Oufan Zhang, Seokyoung Lee, Ashley Namini, Zi Hao Liu, João M C Teixeira, Julie Deborah Forman-Kay, Teresa Head-Gordon
Learning Correlations between Internal Coordinates to Improve 3D Cartesian Coordinates for Proteins. Journal of chemical theory and computation (2023)
Pavithra M Naullage, Mojtaba Haghighatlari, Ashley Namini, João M C Teixeira, Jie Li, Oufan Zhang, Claudiu C Gradinaru, Julie Deborah Forman-Kay, Teresa Head-Gordon
Protein Dynamics to Define and Refine Disordered Protein Ensembles. The journal of physical chemistry. B 126 (9) (2022)
Mojtaba Haghighatlari, Jie Li, Xingyi Guan, Oufan Zhang, Akshaya Das, Christopher J Stein, Farnaz Heidar-Zadeh, Meili Liu, Martin Head-Gordon, Luke Bertels, Hongxia Hao, Itai Leven, Teresa Head-Gordon
NewtonNet: a Newtonian message passing network for deep learning of interatomic potentials and forces. Digital discovery 1 (3) (2022)
João M C Teixeira, Zi Hao Liu, Ashley Namini, Jie Li, Robert M Vernon, Mickaël Krzeminski, Alaa A Shamandy, Oufan Zhang, Mojtaba Haghighatlari, Lei Yu, Teresa Head-Gordon, Julie Deborah Forman-Kay
IDPConformerGenerator: A Flexible Software Suite for Sampling the Conformational Space of Disordered Protein States. The journal of physical chemistry. A 126 (35) (2022)
Jie Li, Kochise C Bennett, Yuchen Liu, Michael V Martin, Teresa Head-Gordon
Accurate prediction of chemical shifts for aqueous protein structure on "Real World" data. Chemical science 11 (12) (2020)