Mojie Duan

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 33

Top Topics

Acinetobacter Baumannii

Molecular Dynamics Simulations

Binding Protein

Top Venues

Journal of chemical information and modeling

Advanced science (Weinheim, Baden-Wurttemberg, Germany)

Communications chemistry

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

Publications

Haiyi Chen, Yuxin Zhou, Xinyue Wang, Xin Chai, Zhe Wang, Ercheng Wang, Lei Xu, Ting-Jun Hou, Dan Li, Mojie Duan
Discovery of Novel Anti-Resistance AR Antagonists Guided by Funnel Metadynamics Simulation. Advanced science (Weinheim, Baden-Wurttemberg, Germany) 11 (19) (2024)
Huiying Yang, Daihong Zhou, Zhangyi Zhou, Mojie Duan, Hao Yu
Mechanistic Insight into the Mechanical Unfolding of the Integral Membrane Diacylglycerol Kinase. JACS Au 4 (4) (2024)
Haiyi Chen, Yuxin Zhou, Xinyue Wang, Xin Chai, Zhe Wang, Ercheng Wang, Lei Xu, Ting-Jun Hou, Dan Li, Mojie Duan
Discovery of Novel Anti-Resistance AR Antagonists Guided by Funnel Metadynamics Simulation. Advanced science (Weinheim, Baden-Wurttemberg, Germany) (2024)
Huan Tan, Mojie Duan, Huayong Xie, Yongxiang Zhao, Hui Liu, Minghui Yang, Maili Liu, Jun Yang
Fast collective motions of backbone in transmembrane α helices are critical to water transfer of aquaporin. Science advances 10 (19) (2024)
Haiyi Chen, Yuxin Zhou, Xinyue Wang, Xin Chai, Zhe Wang, Ercheng Wang, Lei Xu, Ting-Jun Hou, Dan Li, Mojie Duan
Discovery of Novel Anti-Resistance AR Antagonists Guided by Funnel Metadynamics Simulation. Advanced science (Weinheim, Baden-Wurttemberg, Germany) 11 (19) (2024)
Aswin T Srivatsav, Kuan Liang, Michel W Jaworek, Wanqian Dong, Tatsuhito Matsuo, Axelle Grélard, Judith Peters, Roland Hermann Alfons Winter, Mojie Duan, Shobhna Kapoor
Residual Membrane Fluidity in Mycobacterial Cell Envelope Layers under Extreme Conditions Underlines Membrane-Centric Adaptation. The journal of physical chemistry. B 128 (28) (2024)
Haiyi Chen, Yuxin Zhou, Xinyue Wang, Xin Chai, Zhe Wang, Ercheng Wang, Lei Xu, Ting-Jun Hou, Dan Li, Mojie Duan
Discovery of Novel Anti-Resistance AR Antagonists Guided by Funnel Metadynamics Simulation. Advanced science (Weinheim, Baden-Wurttemberg, Germany) 11 (19) (2024)
Huiying Yang, Daihong Zhou, Zhangyi Zhou, Mojie Duan, Hao Yu
Mechanistic Insight into the Mechanical Unfolding of the Integral Membrane Diacylglycerol Kinase. JACS Au 4 (4) (2024)
Huan Tan, Mojie Duan, Huayong Xie, Yongxiang Zhao, Hui Liu, Minghui Yang, Maili Liu, Jun Yang
Fast collective motions of backbone in transmembrane α helices are critical to water transfer of aquaporin. Science advances 10 (19) (2024)
Haiyi Chen, Yuxin Zhou, Xinyue Wang, Xin Chai, Zhe Wang, Ercheng Wang, Lei Xu, Ting-Jun Hou, Dan Li, Mojie Duan
Discovery of Novel Anti-Resistance AR Antagonists Guided by Funnel Metadynamics Simulation. Advanced science (Weinheim, Baden-Wurttemberg, Germany) 11 (19) (2024)
Aswin T Srivatsav, Kuan Liang, Michel W Jaworek, Wanqian Dong, Tatsuhito Matsuo, Axelle Grélard, Judith Peters, Roland Hermann Alfons Winter, Mojie Duan, Shobhna Kapoor
Residual Membrane Fluidity in Mycobacterial Cell Envelope Layers under Extreme Conditions Underlines Membrane-Centric Adaptation. The journal of physical chemistry. B (2024)
Kuan Liang, Wanqian Dong, Jiamin Gao, Zhenhao Liu, Rui Zhou, Zhengyu Shu, Mojie Duan
The Conformational Transitions and Dynamics of Burkholderia cepacia Lipase Regulated by Water-Oil Interfaces. Journal of chemical information and modeling (2023)
Zhenhao Liu, Kuan Liang, Wenlang Liu, Tao Jiang, Rui Zhou, Mojie Duan, Zheng Zheng
Molecular Insights on the Conformational Transitions and Activity Regulation of the c-Met Kinase Induced by Ligand Binding. Journal of chemical information and modeling (2023)
Lydia Mathew, Dheeraj Kumar Verma, Kuan Liang, Mojie Duan, Ruchika Dadhich, Shobhna Kapoor
Fusion Landscape of Mycobacterial Envelope-Derived Lipid Vesicles with Intact Bacteria Dictates High Intracellular Drug Retention. ACS applied bio materials (2023)
Haiyi Chen, Yue Guo, Shengqing Ye, Jintu Zhang, Haotian Zhang, Na Liu, Rui Zhou, Ting-Jun Hou, Hongguang Xia, Yu Kang, Mojie Duan
On the Dynamic Mechanism of Long-Flexible Fatty Acid Binding to Fatty Acid Binding Protein: Resolving the Long-Standing Debate. Journal of chemical information and modeling (2023)
Wanqian Dong, Rui Zhou, Jiawen Chen, Zhengyu Shu, Mojie Duan
Phosphorylation Regulation on the Homo-Dimeric Binding of Transactive Response DNA-Binding Protein. Journal of chemical information and modeling 62 (21) (2022)
Gangjin Yu, Guan Wang, Mojie Duan, Bin Jiang, Xu Zhang, Conggang Li, Lichun He, Maili Liu
Self-Assembled Oligopeptide (FK) 4 as a Chiral Alignment Medium for the Anisotropic NMR Analysis of Organic Compounds. ACS applied materials & interfaces 14 (25) (2022)
Tao Jiang, Zhenhao Liu, Wenlang Liu, Jiawen Chen, Zheng Zheng, Mojie Duan
The Conformational Transition Pathways and Hidden Intermediates in DFG-Flip Process of c-Met Kinase Revealed by Metadynamics Simulations. Journal of chemical information and modeling 62 (15) (2022)
Anjana P Menon, Wanqian Dong, Tzong-Hsien Lee, Marie-Isabel Aguilar, Mojie Duan, Shobhna Kapoor
Mutually Exclusive Interactions of Rifabutin with Spatially Distinct Mycobacterial Cell Envelope Membrane Layers Offer Insights into Membrane-Centric Therapy of Infectious Diseases. ACS bio & med chem Au 2 (4) (2022)
Haiyi Chen, Yu Kang, Mojie Duan, Ting-Jun Hou
Regulation Mechanism for the Binding between the SARS-CoV-2 Spike Protein and Host Angiotensin-Converting Enzyme II. The journal of physical chemistry letters 12 (27) (2021)
Weitao Fu, Minkui Zhang, Jianing Liao, Qing Tang, Yixuan Lei, Zhou Gong, Luhu Shan, Mojie Duan, Xin Chai, Jinping Pang, Chun Tang, Xuwen Wang, Xiaohong Xu, Dan Li, Rong Sheng, Ting-Jun Hou
Discovery of a Novel Androgen Receptor Antagonist Manifesting Evidence to Disrupt the Dimerization of the Ligand-Binding Domain via Attenuating the Hydrogen-Bonding Network Between the Two Monomers. Journal of medicinal chemistry 64 (23) (2021)
Haiyi Chen, Rui Zhou, Jinping Pang, Yue Guo, Jiawen Chen, Yu Kang, Mojie Duan, Ting-Jun Hou
Molecular View on the Dissociation Pathways and Transactivation Regulation Mechanism of Nonsteroidal GR Ligands. Journal of chemical information and modeling (2021)
Na Liu, Yue Guo, Shangbo Ning, Mojie Duan
Phosphorylation regulates the binding of intrinsically disordered proteins via a flexible conformation selection mechanism. Communications chemistry 3 (1) (2020)
Na Liu, Yue Guo, Shangbo Ning, Mojie Duan
Phosphorylation regulates the binding of intrinsically disordered proteins via a flexible conformation selection mechanism. Communications chemistry 3 (1) (2020)
Jiawen Chen, Yanping Qi, Yong Duan, Mojie Duan, Minghui Yang
C1188D mutation abolishes specific recognition between MLL1-CXXC domain and CpG site by inducing conformational switch of flexible N-terminal. Proteins 88 (11) (2020)
Ruchika Dadhich, Manjari Mishra, Shangbo Ning, Santanu Jana, Vikram A Sarpe, Jaladhar Mahato, Mojie Duan, Suvarn S Kulkarni, Shobhna Kapoor
A Virulence-Associated Glycolipid with Distinct Conformational Attributes: Impact on Lateral Organization of Host Plasma Membrane, Autophagy, and Signaling. ACS chemical biology 15 (3) (2020)
Ke Wang, Shangbo Ning, Yue Guo, Mojie Duan, Minghui Yang
The regulation mechanism of phosphorylation and mutations in intrinsically disordered protein 4E-BP2. Physical chemistry chemical physics : PCCP 22 (5) (2020)
Ye Jin, Mojie Duan, Xuwen Wang, Xiaotian Kong, Wenfang Zhou, Huiyong Sun, Hui Liu, Dan Li, Huidong Yu, Youyong Li, Ting-Jun Hou
Communication between the Ligand-Binding Pocket and the Activation Function-2 Domain of Androgen Receptor Revealed by Molecular Dynamics Simulations. Journal of chemical information and modeling 59 (2) (2019)
Xinyue Su, Ke Wang, Na Liu, Jiawen Chen, Yong Li, Mojie Duan
All-atom structure ensembles of islet amyloid polypeptides determined by enhanced sampling and experiment data restraints. Proteins 87 (7) (2019)
Qingzhe Tan, Mojie Duan, Minghai Li, Li Han, Shuanghong Huo
Approximating dynamic proximity with a hybrid geometry energy-based kernel for diffusion maps. The Journal of chemical physics 151 (10) (2019)
Yue Guo, Mojie Duan, Minghui Yang
The Observation of Ligand-Binding-Relevant Open States of Fatty Acid Binding Protein by Molecular Dynamics Simulations and a Markov State Model. International journal of molecular sciences 20 (14) (2019)
Na Liu, Wenfang Zhou, Yue Guo, Junmei Wang, Weitao Fu, Huiyong Sun, Dan Li, Mojie Duan, Tingjun Hou
Molecular Dynamics Simulations Revealed the Regulation of Ligands to the Interactions between Androgen Receptor and Its Coactivator. Journal of chemical information and modeling 58 (8) (2018)
Na Liu, Mojie Duan, Minghui Yang
Structural Properties of Human IAPP Dimer in Membrane Environment Studied by All-Atom Molecular Dynamics Simulations. Scientific reports 7 (1) (2017)