Yao X - Search Results

1

Investigate the mechanisms of Chinese medicine Fuzhengkangai towards EGFR mutation-positive lung adenocarcinomas by network pharmacology.

Bing Z, Cheng Z, Shi D, Liu X, Tian J, Yao X, Zhang J, Wang Y, Yang K. Bing Z, et al. Among authors: yao x. BMC Complement Altern Med. 2018 Nov 6;18(1):293. doi: 10.1186/s12906-018-2347-x. BMC Complement Altern Med. 2018. PMID: 30400936 Free PMC article.

2

Exploration of the antagonist CP-376395 escape pathway for the corticotropin-releasing factor receptor 1 by random acceleration molecular dynamics simulations.

Bai Q, Shi D, Zhang Y, Liu H, Yao X. Bai Q, et al. Among authors: yao x. Mol Biosyst. 2014 Jul;10(7):1958-67. doi: 10.1039/c4mb00037d. Mol Biosyst. 2014. PMID: 24820411

3

Ligand induced change of β2 adrenergic receptor from active to inactive conformation and its implication for the closed/open state of the water channel: insight from molecular dynamics simulation, free energy calculation and Markov state model analysis.

Bai Q, Pérez-Sánchez H, Zhang Y, Shao Y, Shi D, Liu H, Yao X. Bai Q, et al. Among authors: yao x. Phys Chem Chem Phys. 2014 Aug 14;16(30):15874-85. doi: 10.1039/c4cp01185f. Phys Chem Chem Phys. 2014. PMID: 24962153

4

Influence of Chirality of Crizotinib on Its MTH1 Protein Inhibitory Activity: Insight from Molecular Dynamics Simulations and Binding Free Energy Calculations.

Niu Y, Pan D, Shi D, Bai Q, Liu H, Yao X. Niu Y, et al. Among authors: yao x. PLoS One. 2015 Dec 17;10(12):e0145219. doi: 10.1371/journal.pone.0145219. eCollection 2015. PLoS One. 2015. PMID: 26677850 Free PMC article.

5

Protective V127 prion variant prevents prion disease by interrupting the formation of dimer and fibril from molecular dynamics simulations.

Zhou S, Shi D, Liu X, Liu H, Yao X. Zhou S, et al. Among authors: yao x. Sci Rep. 2016 Feb 24;6:21804. doi: 10.1038/srep21804. Sci Rep. 2016. PMID: 26906032 Free PMC article.

6

Revealing inhibition difference between PFI-2 enantiomers against SETD7 by molecular dynamics simulations, binding free energy calculations and unbinding pathway analysis.

Niu Y, Shi D, Li L, Guo J, Liu H, Yao X. Niu Y, et al. Among authors: yao x. Sci Rep. 2017 Apr 18;7:46547. doi: 10.1038/srep46547. Sci Rep. 2017. PMID: 28417976 Free PMC article.

7

Influence of EGCG on α-synuclein (αS) aggregation and identification of their possible binding mode: A computational study using molecular dynamics simulation.

Liu X, Zhou S, Shi D, Bai Q, Liu H, Yao X. Liu X, et al. Among authors: yao x. Chem Biol Drug Des. 2018 Jan;91(1):162-171. doi: 10.1111/cbdd.13067. Epub 2017 Aug 14. Chem Biol Drug Des. 2018. PMID: 28667699

8

Synthesis of naphthazarin derivatives and identification of novel thioredoxin reductase inhibitor as potential anticancer agent.

Zhang J, Liu Y, Shi D, Hu G, Zhang B, Li X, Liu R, Han X, Yao X, Fang J. Zhang J, et al. Among authors: yao x. Eur J Med Chem. 2017 Nov 10;140:435-447. doi: 10.1016/j.ejmech.2017.09.027. Epub 2017 Sep 19. Eur J Med Chem. 2017. PMID: 28987605

9

Molecular dynamics simulation, binding free energy calculation and unbinding pathway analysis on selectivity difference between FKBP51 and FKBP52: Insight into the molecular mechanism of isoform selectivity.

Shi D, Bai Q, Zhou S, Liu X, Liu H, Yao X. Shi D, et al. Among authors: yao x. Proteins. 2018 Jan;86(1):43-56. doi: 10.1002/prot.25401. Epub 2017 Oct 26. Proteins. 2018. PMID: 29023988

10

Molecular dynamics simulations and novel drug discovery.

Liu X, Shi D, Zhou S, Liu H, Liu H, Yao X. Liu X, et al. Among authors: yao x. Expert Opin Drug Discov. 2018 Jan;13(1):23-37. doi: 10.1080/17460441.2018.1403419. Epub 2017 Nov 15. Expert Opin Drug Discov. 2018. PMID: 29139324 Review.

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