Xu Y - Search Results

1

Kinetics-Driven Drug Design Strategy for Next-Generation Acetylcholinesterase Inhibitors to Clinical Candidate.

Zhou Y, Fu Y, Yin W, Li J, Wang W, Bai F, Xu S, Gong Q, Peng T, Hong Y, Zhang D, Zhang D, Liu Q, Xu Y, Xu HE, Zhang H, Jiang H, Liu H. Zhou Y, et al. Among authors: xu he, xu s, xu y. J Med Chem. 2021 Feb 25;64(4):1844-1855. doi: 10.1021/acs.jmedchem.0c01863. Epub 2021 Feb 11. J Med Chem. 2021. PMID: 33570950

2

Steered molecular dynamics simulation on the binding of NNRTI to HIV-1 RT.

Shen L, Shen J, Luo X, Cheng F, Xu Y, Chen K, Arnold E, Ding J, Jiang H. Shen L, et al. Among authors: xu y. Biophys J. 2003 Jun;84(6):3547-63. doi: 10.1016/S0006-3495(03)75088-7. Biophys J. 2003. PMID: 12770866 Free PMC article.

3

Conformational dynamics of the nicotinic acetylcholine receptor channel: a 35-ns molecular dynamics simulation study.

Xu Y, Barrantes FJ, Luo X, Chen K, Shen J, Jiang H. Xu Y, et al. J Am Chem Soc. 2005 Feb 2;127(4):1291-9. doi: 10.1021/ja044577i. J Am Chem Soc. 2005. PMID: 15669869

4

Conformational transition of amyloid beta-peptide.

Xu Y, Shen J, Luo X, Zhu W, Chen K, Ma J, Jiang H. Xu Y, et al. Proc Natl Acad Sci U S A. 2005 Apr 12;102(15):5403-7. doi: 10.1073/pnas.0501218102. Epub 2005 Mar 30. Proc Natl Acad Sci U S A. 2005. PMID: 15800039 Free PMC article.

5

Dynamic mechanism for the autophosphorylation of CheA histidine kinase: molecular dynamics simulations.

Zhang J, Xu Y, Shen J, Luo X, Chen J, Chen K, Zhu W, Jiang H. Zhang J, et al. Among authors: xu y. J Am Chem Soc. 2005 Aug 24;127(33):11709-19. doi: 10.1021/ja051199o. J Am Chem Soc. 2005. PMID: 16104748

6

How does huperzine A enter and leave the binding gorge of acetylcholinesterase? Steered molecular dynamics simulations.

Xu Y, Shen J, Luo X, Silman I, Sussman JL, Chen K, Jiang H. Xu Y, et al. J Am Chem Soc. 2003 Sep 17;125(37):11340-9. doi: 10.1021/ja029775t. J Am Chem Soc. 2003. PMID: 16220957

7

pH-dependent conformational flexibility of the SARS-CoV main proteinase (M(pro)) dimer: molecular dynamics simulations and multiple X-ray structure analyses.

Tan J, Verschueren KH, Anand K, Shen J, Yang M, Xu Y, Rao Z, Bigalke J, Heisen B, Mesters JR, Chen K, Shen X, Jiang H, Hilgenfeld R. Tan J, et al. Among authors: xu y. J Mol Biol. 2005 Nov 18;354(1):25-40. doi: 10.1016/j.jmb.2005.09.012. Epub 2005 Sep 23. J Mol Biol. 2005. PMID: 16242152 Free PMC article.

8

Dynamic mechanism of E2020 binding to acetylcholinesterase: a steered molecular dynamics simulation.

Niu C, Xu Y, Xu Y, Luo X, Duan W, Silman I, Sussman JL, Zhu W, Chen K, Shen J, Jiang H. Niu C, et al. Among authors: xu y. J Phys Chem B. 2005 Dec 15;109(49):23730-8. doi: 10.1021/jp0552877. J Phys Chem B. 2005. PMID: 16375354

9

Molecular dynamics of nicotinic acetylcholine receptor correlating biological functions.

Xu Y, Luo X, Shen J, Zhu W, Chen K, Jiang H. Xu Y, et al. Curr Protein Pept Sci. 2006 Jun;7(3):195-200. doi: 10.2174/138920306777452321. Curr Protein Pept Sci. 2006. PMID: 16787259 Review.

10

Influence of the water molecule on cation-pi interaction: ab initio second order Møller-Plesset perturbation theory (MP2) calculations.

Xu Y, Shen J, Zhu W, Luo X, Chen K, Jiang H. Xu Y, et al. J Phys Chem B. 2005 Mar 31;109(12):5945-9. doi: 10.1021/jp044568w. J Phys Chem B. 2005. PMID: 16851648

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