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Frontiers in Chemistry|May 7, 2019
Molecular Dynamics Investigations Suggest a Non-specific Recognition Strategy of 14-3-3σ Protein by Tweezer: Implication for the Inhibition MechanismMingsong Shi, Dingguo XuFrontiers in Chemistry|December 6, 2018
GPU Accelerated Quantum Virtual Screening: Application for the Natural Inhibitors of New Dehli Metalloprotein (NDM-1)Mingsong Shi, Dingguo Xu, Jun ZengPhysical Chemistry Chemical Physics : PCCP|May 6, 2022
QM/MM investigation of the catalytic mechanism of processive endoglucanase Cel9G from <i>Clostridium cellulovorans</i>Penghui Li, Mingsong Shi, Xin Wang, et al.Frontiers in Chemistry|June 1, 2022
Exploring the Binding Mechanism of a Supramolecular Tweezer CLR01 to 14-3-3σ Protein <i>via</i> Well-Tempered MetadynamicsXin Zhou, Mingsong Shi, Xin Wang, et al.Journal of Molecular Modeling|July 8, 2026
Mechanisms of the binding of camptothecin derivatives with topoisomerase I: Molecular docking, molecular dynamics simulations, and binding free energy calculationsJingli Liu, Jingyu Qu, Yingying Xue, et al.Journal of Biomolecular Structure & Dynamics|October 25, 2022
Identification of defactinib derivatives targeting focal adhesion kinase using ensemble docking, molecular dynamics simulations and binding free energy calculationsChuan Guo, Qinxuan Li, Jiujia Xiao, et al.Chemical Communications (Cambridge, England)|July 4, 2025
Decarboxylative sulfinamidation of <i>N</i>-sulfinylamines with carboxylic acids <i>via</i> a photochemical iron-mediated ligand-to-metal charge transfer processDan Yang, Qiang Xiao, Yan Zhou, et al.Organic & Biomolecular Chemistry|May 28, 2025
Decatungstate-catalyzed α-C(sp<sup>3</sup>)-H functionalization of amides with <i>para</i>-quinone methidesLin He, Hongyu Chen, Dan Yang, et al.The Journal of Organic Chemistry|May 13, 2025
Mechanistic Insights into a Palladium-Catalyzed Quaternary Carbon-Editing Strategy: A DFT StudyFeiyun Jia, Chenghua Zhang, Yongsheng Yang, et al.Chemical Communications (Cambridge, England)|September 17, 2025
Photoinduced iron-catalyzed C(sp<sup>3</sup>)-H alkylation of simple hydrocarbons with Morita-Baylis-Hillman acetatesDan Yang, Linhai Jing, Qiang Xiao, et al.Pageof 5