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Journal of Chemical Theory and Computation|January 24, 2012
Directional Dependence of Hydrogen Bonds: a Density-based Energy Decomposition Analysis and Its Implications on Force Field DevelopmentZhenyu Lu, Nengjie Zhou, Qin Wu, et al.The Journal of Chemical Physics|June 9, 2014
Improved parameterization of interatomic potentials for rare gas dimers with density-based energy decomposition analysisNengjie Zhou, Zhenyu Lu, Qin Wu, et al.Journal of Chemical Theory and Computation|March 17, 2025
Fast and Accurate Prediction of Tautomer Ratios in Aqueous Solution via a Siamese Neural NetworkXiaolin Pan, Xudong Zhang, Song Xia, et al.Journal of Chemical Theory and Computation|June 6, 2024
Accurate Prediction of NMR Chemical Shifts: Integrating DFT Calculations with Three-Dimensional Graph Neural NetworksChao Han, Dongdong Zhang, Song Xia, et al.Journal of Chemical Information and Modeling|January 30, 2020
AlphaSpace 2.0: Representing Concave Biomolecular Surfaces Using β-ClustersJoseph Katigbak, Haotian Li, David Rooklin, et al.Journal of the American Chemical Society|December 17, 2014
Mechanistic insights into a classic wonder drug--aspirinJinping Lei, Yanzi Zhou, Daiqian Xie, et al.Chemical Research in Toxicology|April 26, 2025
Enhancing Transthyretin Binding Affinity Prediction with a Consensus Model: Insights from the Tox24 ChallengeXiaolin Pan, Yaowen Gu, Weijun Zhou, et al.Journal of Chemical Information and Modeling|April 8, 2025
Unified Deep Learning of Molecular and Protein Language Representations with T5ProtChemThomas Kelly, Song Xia, Jieyu Lu, et al.Journal of Chemical Theory and Computation|May 10, 2011
A Transferable Non-bonded Pairwise Force Field to Model Zinc Interactions in MetalloproteinsRuibo Wu, Zhenyu Lu, Zexing Cao, et al.Journal of Chemical Information and Modeling|March 8, 2021
Dataset Construction to Explore Chemical Space with 3D Geometry and Deep LearningJianing Lu, Song Xia, Jieyu Lu, et al.Pageof 769