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SAR and QSAR in Environmental Research Volume 32, 2021 - Issue 3
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Research Article

Insights into interaction mechanism of inhibitors E3T, E3H and E3B with CREB binding protein by using molecular dynamics simulations and MM-GBSA calculations

S.L. WuSchool of Science, Shandong Jiaotong University, Jinan, ChinaCorrespondence[email protected] [email protected]
ORCID Iconhttps://orcid.org/0000-0003-4886-3895View further author information
ORCID Icon,
J. ZhaoSchool of Science, Shandong Jiaotong University, Jinan, ChinaView further author information
,
H.B. SunSchool of Science, Shandong Jiaotong University, Jinan, ChinaView further author information
,
H.Y. LiSchool of Science, Shandong Jiaotong University, Jinan, ChinaView further author information
,
Y.Y. YinSchool of Science, Shandong Jiaotong University, Jinan, ChinaView further author information
&
L.L. ZhangSchool of Science, Shandong Jiaotong University, Jinan, ChinaView further author information
Pages 221-246 | Received 13 Nov 2020, Accepted 04 Feb 2021, Published online: 04 Mar 2021

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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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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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G. Yalçin-Özkat. (2022) Computational studies with flavonoids and terpenoids as BRPF1 inhibitors: in silico biological activity prediction, molecular docking, molecular dynamics simulations, MM/PBSA calculations. SAR and QSAR in Environmental Research 33:7, pages 533-550.
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