Xu L - Search Results

1

Understanding microscopic binding of macrophage migration inhibitory factor with phenolic hydrazones by molecular docking, molecular dynamics simulations and free energy calculations.

Xu L, Li Y, Li L, Zhou S, Hou T. Xu L, et al. Mol Biosyst. 2012 Sep;8(9):2260-73. doi: 10.1039/c2mb25146a. Epub 2012 Jun 28. Mol Biosyst. 2012. PMID: 22739754

2

Drug-likeness analysis of traditional Chinese medicines: 2. Characterization of scaffold architectures for drug-like compounds, non-drug-like compounds, and natural compounds from traditional Chinese medicines.

Tian S, Li Y, Wang J, Xu X, Xu L, Wang X, Chen L, Hou T. Tian S, et al. Among authors: xu l, xu x. J Cheminform. 2013 Jan 21;5(1):5. doi: 10.1186/1758-2946-5-5. J Cheminform. 2013. PMID: 23336706 Free PMC article.

3

Current developments of macrophage migration inhibitory factor (MIF) inhibitors.

Xu L, Li Y, Sun H, Zhen X, Qiao C, Tian S, Hou T. Xu L, et al. Drug Discov Today. 2013 Jun;18(11-12):592-600. doi: 10.1016/j.drudis.2012.12.013. Epub 2013 Mar 4. Drug Discov Today. 2013. PMID: 23466524 Review.

4

Recent developments in computational prediction of HERG blockage.

Wang S, Li Y, Xu L, Li D, Hou T. Wang S, et al. Among authors: xu l. Curr Top Med Chem. 2013;13(11):1317-26. doi: 10.2174/15680266113139990036. Curr Top Med Chem. 2013. PMID: 23675938 Review.

5

Structural basis of the interactions between CXCR4 and CXCL12/SDF-1 revealed by theoretical approaches.

Xu L, Li Y, Sun H, Li D, Hou T. Xu L, et al. Mol Biosyst. 2013 Aug;9(8):2107-17. doi: 10.1039/c3mb70120d. Epub 2013 May 24. Mol Biosyst. 2013. PMID: 23702796

6

Assessing the performance of MM/PBSA and MM/GBSA methods. 3. The impact of force fields and ligand charge models.

Xu L, Sun H, Li Y, Wang J, Hou T. Xu L, et al. J Phys Chem B. 2013 Jul 18;117(28):8408-21. doi: 10.1021/jp404160y. Epub 2013 Jul 8. J Phys Chem B. 2013. PMID: 23789789

7

Discovery of novel inhibitors targeting the macrophage migration inhibitory factor via structure-based virtual screening and bioassays.

Xu L, Zhang Y, Zheng L, Qiao C, Li Y, Li D, Zhen X, Hou T. Xu L, et al. J Med Chem. 2014 May 8;57(9):3737-45. doi: 10.1021/jm401908w. Epub 2014 Apr 23. J Med Chem. 2014. PMID: 24712915

8

Assessing the performance of MM/PBSA and MM/GBSA methods. 4. Accuracies of MM/PBSA and MM/GBSA methodologies evaluated by various simulation protocols using PDBbind data set.

Sun H, Li Y, Tian S, Xu L, Hou T. Sun H, et al. Among authors: xu l. Phys Chem Chem Phys. 2014 Aug 21;16(31):16719-29. doi: 10.1039/c4cp01388c. Phys Chem Chem Phys. 2014. PMID: 24999761

9

Assessing the performance of MM/PBSA and MM/GBSA methods. 5. Improved docking performance using high solute dielectric constant MM/GBSA and MM/PBSA rescoring.

Sun H, Li Y, Shen M, Tian S, Xu L, Pan P, Guan Y, Hou T. Sun H, et al. Among authors: xu l. Phys Chem Chem Phys. 2014 Oct 28;16(40):22035-45. doi: 10.1039/c4cp03179b. Epub 2014 Sep 10. Phys Chem Chem Phys. 2014. PMID: 25205360

10

Exploring the binding mechanisms of MIF to CXCR2 using theoretical approaches.

Xu L, Li Y, Li D, Xu P, Tian S, Sun H, Liu H, Hou T. Xu L, et al. Among authors: xu p. Phys Chem Chem Phys. 2015 Feb 7;17(5):3370-82. doi: 10.1039/c4cp05095a. Epub 2014 Dec 19. Phys Chem Chem Phys. 2015. PMID: 25526079

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