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Huayin Bao, Wei Wang, Haibo Sun & Jianzhong Chen. (2023) Probing mutation-induced conformational transformation of the GTP/M-RAS complex through Gaussian accelerated molecular dynamics simulations. Journal of Enzyme Inhibition and Medicinal Chemistry 38:1.
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Huayin Bao, Weikai He & Jianzhong Chen. (2023) Exploring conformation changes of Janus kinase 2 pseudokinase mediated by mutations through Gaussian accelerated molecular dynamics and principal component analysis. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-18.
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H.Y. Bao, W. Wang, H.B. Sun & J.Z. Chen. (2023) Binding modes of GDP, GTP and GNP to NRAS deciphered by using Gaussian accelerated molecular dynamics simulations. SAR and QSAR in Environmental Research 34:1, pages 65-89.
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Muhammad Shahab, Maryam Zulfat & Guojun Zheng. Structure-based virtual screening, molecular simulation and free energy calculations of traditional Chinese medicine, ZINC database revealed potent inhibitors of estrogen-receptor α (ERα). Journal of Biomolecular Structure and Dynamics 0:0, pages 1-14.
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Enfale Zerroug, Salah Belaidi, Samir Chtita, Ghada Tuffaha, Faizan AbulQais, Mateusz Kciuk, Amit Dubey & Mutasem O. Taha. (2024) Structure‐Based Approaches for the Prediction of Alzheimer's Disease Inhibitors: Comparative Interactions Analysis, Pharmacophore Modeling and Molecular Dynamics Simulations. ChemistrySelect 9:6.
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Ming Guo, Yanan Wu, Yecen Yao, Yanlin Wu, Kaijie Ni, Bingsong Zheng & Yuge Guan. (2024) Imaging metabolic mechanisms and the binding behavior of nutrients/transporters of edible Matricaria flowers VOCs. Food Research International 178, pages 113857.
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Xing Zhang, Jianbo Tong, Tianhao Wang, Tianyue Wang, Lei Xu, Zhe Wang, Tingjun Hou & Peichen Pan. (2024) Dissecting the role of ALK double mutations in drug resistance to lorlatinib with in-depth theoretical modeling and analysis. Computers in Biology and Medicine 169, pages 107815.
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Mamona Mushtaq, Sehrish Naz, Sajda Ashraf, Robert J. Doerksen, Mohammad Nur-e-Alam & Zaheer Ul-Haq. (2023) Exploring the viral protease inhibitor space driven by consensus scoring-based virtual screening. In Silico Pharmacology 12:1.
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Hao Lin, Han Wu, Hengda Li, Aoqi Song & Wu Yin. (2023) The essential role of GSTP1 I105V polymorphism in the prediction of CDNB metabolism and toxicity: In silico and in vitro insights. Toxicology in Vitro 90, pages 105601.
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Juan Cai & Rongwei Shi. (2023)
Exploration of the binding of antifungal drugs to human
P450 2C9
based on docking and molecular dynamics simulation
. International Journal of Quantum Chemistry 123:14.
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Yanting Zhou, Xiandeng Li, Peifang Luo, Huiting Chen, Yan Zhou, Xueting Zheng, Yuan Yin, Haoche Wei, Hongji Liu, Wen Xia, Mingsong Shi & Xiaoan Li. (2023) Identification of abemaciclib derivatives targeting cyclin-dependent kinase 4 and 6 using molecular dynamics, binding free energy calculation, synthesis, and pharmacological evaluation. Frontiers in Pharmacology 14.
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Mohammad Reza Amiran, Majid Taghdir & Farzane Abasi Joozdani. (2023) Investigation of the inhibitory behavior of XFE and mitoxantrone molecules in interaction with AKT1 protein: a molecular dynamics simulation study. Journal of Molecular Modeling 29:5.
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Lifei Wang, Yan Wang, Yingxia Yu, Dong Liu, Juan Zhao & Lulu Zhang. (2023) Deciphering Selectivity Mechanism of BRD9 and TAF1(2) toward Inhibitors Based on Multiple Short Molecular Dynamics Simulations and MM-GBSA Calculations. Molecules 28:6, pages 2583.
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