Insights into the Role of Magnesium Triad in myo-Inositol Monophosphatase: Metal Mechanism, Substrate Binding, and Lithium Therapy. - Shaoyong Lu; Wenkang Huang; Xiaobai Li; Zhimin Huang; Xinyi Liu 003; Yingyi Chen; Ting Shi; Jian Zhang 037 (J. Chem. Inf. Model., 2012)

Allosite: a method for predicting allosteric sites. - Wenkang Huang; Shaoyong Lu; Zhimin Huang; Xinyi Liu 003; Linkai Mou; Yu Luo; Yanlong Zhao; Yaqin Liu; Zhongjie Chen; Tingjun Hou; Jian Zhang 037 (Bioinform., 2013)

Exploring the Desumoylation Process of SENP1: A Study Combined MD Simulations with QM/MM Calculations on SENP1-SUMO1-RanGAP1. - Ting Shi; Yuhui Han; Weihua Li 005; Yanlong Zhao; Yaqin Liu; Zhimin Huang; Shaoyong Lu; Jian Zhang 037 (J. Chem. Inf. Model., 2013)

ASD v2.0: updated content and novel features focusing on allosteric regulation. - Zhimin Huang; Linkai Mou; Qiancheng Shen; Shaoyong Lu; Chuangang Li; Xinyi Liu 003; Guanqiao Wang; Shuai Li; Lv Geng; Yaqin Liu; Jiawei Wu; Guoqiang Chen; et al. (Nucleic Acids Res., 2014)

The Structural Basis of ATP as an Allosteric Modulator. - Shaoyong Lu; Wenkang Huang; Qi Wang; Qiancheng Shen; Shuai Li; Ruth Nussinov; Jian Zhang 037 (PLoS Comput. Biol., 2014)

ASBench: benchmarking sets for allosteric discovery. - Wenkang Huang; Guanqiao Wang; Qiancheng Shen; Xinyi Liu 003; Shaoyong Lu; Lv Geng; Zhimin Huang; Jian Zhang 037 (Bioinform., 2015)

Alloscore: a method for predicting allosteric ligand-protein interactions. - Shuai Li; Qiancheng Shen; Minyi Su; Xinyi Liu 003; Shaoyong Lu; Zhongjie Chen; Renxiao Wang; Jian Zhang 037 (Bioinform., 2016)

ASD v3.0: unraveling allosteric regulation with structural mechanisms and biological networks. - Qiancheng Shen; Guanqiao Wang; Shuai Li; Xinyi Liu 003; Shaoyong Lu; Zhongjie Chen; Kun Song 003; Junhao Yan; Lv Geng; Zhimin Huang; Wenkang Huang; Guoqiang Chen; et al. (Nucleic Acids Res., 2016)

Improved Method for the Identification and Validation of Allosteric Sites. - Kun Song 003; Xinyi Liu 003; Wenkang Huang; Shaoyong Lu; Qiancheng Shen; Lu Zhang; Jian Zhang 037 (J. Chem. Inf. Model., 2017)

AlloFinder: a strategy for allosteric modulator discovery and allosterome analyses. - Min Huang; Kun Song 003; Xinyi Liu 003; Shaoyong Lu; Qiancheng Shen; Renxiao Wang; Jingze Gao; Yuanyuan Hong; Qian Li; Duan Ni; Jianrong Xu; Guoqiang Chen; et al. (Nucleic Acids Res., 2018)

Are the Apo Proteins Suitable for the Rational Discovery of Allosteric Drugs? - Xiaoli An; Shaoyong Lu; Kun Song 003; Qiancheng Shen; Meilan Huang; Xiaojun Yao; Huanxiang Liu; Jian Zhang 037 (J. Chem. Inf. Model., 2019)

AlloDriver: a method for the identification and analysis of cancer driver targets. - Kun Song 003; Qian Li; Wei Gao; Shaoyong Lu; Qiancheng Shen; Xinyi Liu 003; Yongyan Wu; Binquan Wang; Houwen Lin; Guoqiang Chen; Jian Zhang 037 (Nucleic Acids Res., 2019)

Unraveling allosteric landscapes of allosterome with ASD. - Xinyi Liu 003; Shaoyong Lu; Kun Song 003; Qiancheng Shen; Duan Ni; Qian Li; Xinheng He; Hao Zhang; Qi Wang; Yingyi Chen; Xinyi Li; Jing Wu; et al. (Nucleic Acids Res., 2020)

Markov State Models and Molecular Dynamics Simulations Reveal the Conformational Transition of the Intrinsically Disordered Hypervariable Region of K-Ras4B to the Ordered Conformation. - Hao Zhang; Duan Ni; Jigang Fan; Minyu Li; Jian Zhang 037; Chen Hua; Ruth Nussinov; Shaoyong Lu (J. Chem. Inf. Model., 2022)

AlloReverse: multiscale understanding among hierarchical allosteric regulations. - Jinyin Zha; Qian Li; Xinyi Liu 003; Weidong Lin; Tingting Wang; Jiacheng Wei; Ziliang Zhang; Xun Lu; Jing Wu; Duan Ni; Kun Song 003; Liang Zhang; et al. (Nucleic Acids Res., 2023)

Deciphering the unique dynamic activation pathway in a G protein-coupled receptor enables unveiling biased signaling and identifying cryptic allosteric sites in conformational intermediates. - Jigang Fan; Chunhao Zhu; Xiaobing Lan; Haiming Zhuang; Mingyu Li; Jian Zhang; Shaoyong Lu (CoRR, 2025)