Tan S - Search Results

1

Unveiling the Selectivity Mechanism of Type-I LRRK2 Inhibitors by Computational Methods: Insights from Binding Thermodynamics and Kinetics Simulation.

Tan S, Wang J, Gao P, Xie G, Zhang Q, Liu H, Yao X. Tan S, et al. ACS Chem Neurosci. 2023 Sep 20;14(18):3472-3486. doi: 10.1021/acschemneuro.3c00338. Epub 2023 Aug 30. ACS Chem Neurosci. 2023. PMID: 37647597

2

Disclosing the Mechanism of Spontaneous Aggregation and Template-Induced Misfolding of the Key Hexapeptide (PHF6) of Tau Protein Based on Molecular Dynamics Simulation.

Liu H, Zhong H, Liu X, Zhou S, Tan S, Liu H, Yao X. Liu H, et al. Among authors: tan s. ACS Chem Neurosci. 2019 Dec 18;10(12):4810-4823. doi: 10.1021/acschemneuro.9b00488. Epub 2019 Nov 12. ACS Chem Neurosci. 2019. PMID: 31661961

3

Conformation Transition of Intracellular Part of Glucagon Receptor in Complex With Agonist Glucagon by Conventional and Accelerated Molecular Dynamics Simulations.

Bai Q, Tan S, Pérez-Sánchez H, Feng H, Feng L, Liu H, Yao X. Bai Q, et al. Among authors: tan s. Front Chem. 2019 Dec 17;7:851. doi: 10.3389/fchem.2019.00851. eCollection 2019. Front Chem. 2019. PMID: 31921774 Free PMC article.

4

Probing the Molecular Mechanism of Rifampin Resistance Caused by the Point Mutations S456L and D441V on Mycobacterium tuberculosis RNA Polymerase through Gaussian Accelerated Molecular Dynamics Simulation.

Zhang Q, Tan S, Xiao T, Liu H, Shah SJA, Liu H. Zhang Q, et al. Among authors: tan s. Antimicrob Agents Chemother. 2020 Jun 23;64(7):e02476-19. doi: 10.1128/AAC.02476-19. Print 2020 Jun 23. Antimicrob Agents Chemother. 2020. PMID: 32393493 Free PMC article.

5

MolAICal: a soft tool for 3D drug design of protein targets by artificial intelligence and classical algorithm.

Bai Q, Tan S, Xu T, Liu H, Huang J, Yao X. Bai Q, et al. Among authors: tan s. Brief Bioinform. 2021 May 20;22(3):bbaa161. doi: 10.1093/bib/bbaa161. Brief Bioinform. 2021. PMID: 32778891 Free PMC article.

6

Virtual Screening and Biological Activity Evaluation of New Potent Inhibitors Targeting LRRK2 Kinase Domain.

Tan S, Gong X, Liu H, Yao X. Tan S, et al. ACS Chem Neurosci. 2021 Sep 1;12(17):3214-3224. doi: 10.1021/acschemneuro.1c00399. Epub 2021 Aug 13. ACS Chem Neurosci. 2021. PMID: 34387082

7

Molecular Modeling Study on the Interaction Mechanism between the LRRK2 G2019S Mutant and Type I Inhibitors by Integrating Molecular Dynamics Simulation, Binding Free Energy Calculations, and Pharmacophore Modeling.

Tan S, Zhang Q, Wang J, Gao P, Xie G, Liu H, Yao X. Tan S, et al. ACS Chem Neurosci. 2022 Mar 2;13(5):599-612. doi: 10.1021/acschemneuro.1c00726. Epub 2022 Feb 21. ACS Chem Neurosci. 2022. PMID: 35188741

8

Binding Thermodynamics and Dissociation Kinetics Analysis Uncover the Key Structural Motifs of Phenoxyphenol Derivatives as the Direct InhA Inhibitors and the Hotspot Residues of InhA.

Zhang Q, Han J, Zhu Y, Tan S, Liu H. Zhang Q, et al. Among authors: tan s. Int J Mol Sci. 2022 Sep 3;23(17):10102. doi: 10.3390/ijms231710102. Int J Mol Sci. 2022. PMID: 36077494 Free PMC article.

9

Identification of LRRK2 Inhibitors through Computational Drug Repurposing.

Tan S, Lu R, Yao D, Wang J, Gao P, Xie G, Liu H, Yao X. Tan S, et al. ACS Chem Neurosci. 2023 Feb 1;14(3):481-493. doi: 10.1021/acschemneuro.2c00672. Epub 2023 Jan 17. ACS Chem Neurosci. 2023. PMID: 36649061

10

Development, validation, and evaluation of a deep learning model to screen cyclin-dependent kinase 12 inhibitors in cancers.

Wen T, Wang J, Lu R, Tan S, Li P, Yao X, Liu H, Yi Z, Li L, Liu S, Gao P, Qian H, Xie G, Ma F. Wen T, et al. Among authors: tan s. Eur J Med Chem. 2023 Mar 15;250:115199. doi: 10.1016/j.ejmech.2023.115199. Epub 2023 Feb 17. Eur J Med Chem. 2023. PMID: 36827953 Free article.

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