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SAR and QSAR in Environmental Research Volume 34, 2023 - Issue 1
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Research Article

Binding modes of GDP, GTP and GNP to NRAS deciphered by using Gaussian accelerated molecular dynamics simulations

H.Y. Baoa School of Pharmacy, Shandong University of Traditional Chinese Medicine, Jinan, ChinaCorrespondence[email protected]
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,
W. Wangb School of Science, Shandong Jiaotong University, Jinan, ChinaView further author information
,
H.B. Sunb School of Science, Shandong Jiaotong University, Jinan, ChinaView further author information
&
J.Z. 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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Pages 65-89 | Received 23 Nov 2022, Accepted 31 Dec 2022, Published online: 10 Feb 2023

Citations (5)

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Read on this site (3)

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, Wei Wang, Haibo Sun & Jianzhong Chen. (2023) 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 0:0, pages 1-19.
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Huayin Bao, Weikai He & Jianzhong Chen. 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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Articles from other publishers (2)

Shuhua Shi, Linqi Zheng, Yonglian Ren & Ziyu Wang. (2023) Impacts of Mutations in the P-Loop on Conformational Alterations of KRAS Investigated with Gaussian Accelerated Molecular Dynamics Simulations. Molecules 28:7, pages 2886.
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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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