Shi M - Search Results

1

Molecular Dynamics Investigations Suggest a Non-specific Recognition Strategy of 14-3-3σ Protein by Tweezer: Implication for the Inhibition Mechanism.

Shi M, Xu D. Shi M, et al. Front Chem. 2019 Apr 17;7:237. doi: 10.3389/fchem.2019.00237. eCollection 2019. Front Chem. 2019. PMID: 31058132 Free PMC article.

2

GPU Accelerated Quantum Virtual Screening: Application for the Natural Inhibitors of New Dehli Metalloprotein (NDM-1).

Shi M, Xu D, Zeng J. Shi M, et al. Front Chem. 2018 Nov 20;6:564. doi: 10.3389/fchem.2018.00564. eCollection 2018. Front Chem. 2018. PMID: 30515379 Free PMC article.

3

Purification and biochemical characterization of FrsA protein from Vibrio vulnificus as an esterase.

Wang X, Li ZM, Li Q, Shi M, Bao L, Xu D, Li Z. Wang X, et al. Among authors: shi m. PLoS One. 2019 Apr 5;14(4):e0215084. doi: 10.1371/journal.pone.0215084. eCollection 2019. PLoS One. 2019. PMID: 30951551 Free PMC article.

4

Dasatinib-SIK2 Binding Elucidated by Homology Modeling, Molecular Docking, and Dynamics Simulations.

Shi M, Wang L, Li P, Liu J, Chen L, Xu D. Shi M, et al. ACS Omega. 2021 Apr 15;6(16):11025-11038. doi: 10.1021/acsomega.1c00947. eCollection 2021 Apr 27. ACS Omega. 2021. PMID: 34056256 Free PMC article.

5

Exploring the stability of inhibitor binding to SIK2 using molecular dynamics simulation and binding free energy calculation.

Shi M, Zhao M, Wang L, Liu K, Li P, Liu J, Cai X, Chen L, Xu D. Shi M, et al. Phys Chem Chem Phys. 2021 Jun 16;23(23):13216-13227. doi: 10.1039/d1cp00717c. Phys Chem Chem Phys. 2021. PMID: 34086021

6

The binding mechanism of NHWD-870 to bromodomain-containing protein 4 based on molecular dynamics simulations and free energy calculation.

Shi M, He J, Weng T, Shi N, Qi W, Guo Y, Chen T, Chen L, Xu D. Shi M, et al. Among authors: shi n. Phys Chem Chem Phys. 2022 Feb 23;24(8):5125-5137. doi: 10.1039/d1cp05490b. Phys Chem Chem Phys. 2022. PMID: 35156677

7

QM/MM investigation of the catalytic mechanism of processive endoglucanase Cel9G from Clostridium cellulovorans.

Li P, Shi M, Wang X, Xu D. Li P, et al. Among authors: shi m. Phys Chem Chem Phys. 2022 May 18;24(19):11919-11930. doi: 10.1039/d2cp00593j. Phys Chem Chem Phys. 2022. PMID: 35514276

8

Exploring the Binding Mechanism of a Supramolecular Tweezer CLR01 to 14-3-3σ Protein via Well-Tempered Metadynamics.

Zhou X, Shi M, Wang X, Xu D. Zhou X, et al. Among authors: shi m. Front Chem. 2022 May 12;10:921695. doi: 10.3389/fchem.2022.921695. eCollection 2022. Front Chem. 2022. PMID: 35646830 Free PMC article.

9

Molecular dynamics simulations of the conformational plasticity in the active pocket of salt-inducible kinase 2 (SIK2) multi-state binding with bosutinib.

Shi M, Wang L, Liu K, Chen Y, Hu M, Yang L, He J, Chen L, Xu D. Shi M, et al. Comput Struct Biotechnol J. 2022 May 23;20:2574-2586. doi: 10.1016/j.csbj.2022.05.039. eCollection 2022. Comput Struct Biotechnol J. 2022. PMID: 35685353 Free PMC article.

10

Interactions between curcumin and human salt-induced kinase 3 elucidated from computational tools and experimental methods.

Shi M, Zhou Y, Wei H, Zhang X, Du M, Zhou Y, Yin Y, Li X, Tang X, Sun L, Xu D, Li X. Shi M, et al. Front Pharmacol. 2023 Apr 13;14:1116098. doi: 10.3389/fphar.2023.1116098. eCollection 2023. Front Pharmacol. 2023. PMID: 37124223 Free PMC article.

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