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Journal of Enzyme Inhibition and Medicinal Chemistry Volume 38, 2023 - Issue 1
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Research Paper

Probing mutation-induced conformational transformation of the GTP/M-RAS complex through Gaussian accelerated molecular dynamics simulations

Huayin Baoa School of Pharmacy, Shandong University of Traditional Chinese Medicine, Jinan, ChinaCorrespondence[email protected]
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,
Wei Wangb School of Science, Shandong Jiaotong University, Jinan, ChinaView further author information
,
Haibo Sunb School of Science, Shandong Jiaotong University, Jinan, ChinaView further author information
&
Jianzhong Chenb School of Science, Shandong Jiaotong University, Jinan, ChinaCorrespondence[email protected] [email protected]
ORCID Iconhttps://orcid.org/0000-0003-1558-4398View further author information
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Article: 2195995 | Received 16 Jan 2023, Accepted 22 Mar 2023, Published online: 14 Apr 2023

Citations (8)

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Huayin Bao, Wei Wang, Haibo Sun & Jianzhong Chen. (2024) The switch states of the GDP-bound HRAS affected by point mutations: a study from Gaussian accelerated molecular dynamics simulations and free energy landscapes. Journal of Biomolecular Structure and Dynamics 42:7, pages 3363-3381.
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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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Jinying Cheng, Xue Yin, Lulu Wang, Xianxian Liu, Fang Yang, Liguo Zhang & Tonggang Liu. Decoding molecular mechanism of species-selective targeting of fungal versus human HSP90 using multiple replica molecular dynamics simulations and binding free energy calculations. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-11.
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Articles from other publishers (5)

Jian Wang, Wanchun Yang, Lu Zhao, Benzheng Wei & Jianzhong Chen. (2024) Binding Mechanism of Inhibitors to BRD4 and BRD9 Decoded by Multiple Independent Molecular Dynamics Simulations and Deep Learning. Molecules 29:8, pages 1857.
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Zhiping Yu, Zhen Wang, Xiuzhen Cui, Zanxia Cao, Wanyunfei Zhang, Kunxiao Sun & Guodong Hu. (2024) Conformational States of the GDP- and GTP-Bound HRAS Affected by A59E and K117R: An Exploration from Gaussian Accelerated Molecular Dynamics. Molecules 29:3, pages 645.
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Victor A. Adediwura & Yinglong Miao. (2023) Mechanistic Insights into Peptide Binding and Deactivation of an Adhesion G Protein-Coupled Receptor. Molecules 29:1, pages 164.
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Fen Yang, Yiwen Wang, Dongliang Yan, Zhongtao Liu, Benzheng Wei, Jianzhong Chen & Weikai He. (2023) Binding Mechanism of Inhibitors to Heat Shock Protein 90 Investigated by Multiple Independent Molecular Dynamics Simulations and Prediction of Binding Free Energy. Molecules 28:12, pages 4792.
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Yiwen Wang, Fen Yang, Dongliang Yan, Yalin Zeng, Benzheng Wei, Jianzhong Chen & Weikai He. (2023) Identification Mechanism of BACE1 on Inhibitors Probed by Using Multiple Separate Molecular Dynamics Simulations and Comparative Calculations of Binding Free Energies. Molecules 28:12, pages 4773.
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