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Items: 1 to 20 of 740

1.

Discovery and optimization of triazine derivatives as ROCK1 inhibitors: molecular docking, molecular dynamics simulations and free energy calculations.

Shen M, Zhou S, Li Y, Pan P, Zhang L, Hou T.

Mol Biosyst. 2013 Mar;9(3):361-74. doi: 10.1039/c2mb25408e. Epub 2013 Jan 23.

PMID:
23340525
2.

Theoretical study on the interaction of pyrrolopyrimidine derivatives as LIMK2 inhibitors: insight into structure-based inhibitor design.

Shen M, Zhou S, Li Y, Li D, Hou T.

Mol Biosyst. 2013 Oct;9(10):2435-46. doi: 10.1039/c3mb70168a.

PMID:
23881296
4.

Exploring the prominent performance of CX-4945 derivatives as protein kinase CK2 inhibitors by a combined computational study.

Wang X, Pan P, Li Y, Li D, Hou T.

Mol Biosyst. 2014 May;10(5):1196-210. doi: 10.1039/c4mb00013g.

PMID:
24647611
5.

Molecular dynamics simulation and free energy calculation studies of kinase inhibitors binding to active and inactive conformations of VEGFR-2.

Wu X, Wan S, Wang G, Jin H, Li Z, Tian Y, Zhu Z, Zhang J.

J Mol Graph Model. 2015 Mar;56:103-12. doi: 10.1016/j.jmgm.2014.12.006. Epub 2014 Dec 24.

PMID:
25594497
6.

Discovery of Rho-kinase inhibitors by docking-based virtual screening.

Shen M, Yu H, Li Y, Li P, Pan P, Zhou S, Zhang L, Li S, Lee SM, Hou T.

Mol Biosyst. 2013 Jun;9(6):1511-21. doi: 10.1039/c3mb00016h. Epub 2013 Apr 3.

PMID:
23549429
7.

Molecular dynamic simulations give insight into the mechanism of binding between 2-aminothiazole inhibitors and CDK5.

Wang W, Cao X, Zhu X, Gu Y.

J Mol Model. 2013 Jun;19(6):2635-45. doi: 10.1007/s00894-013-1815-y. Epub 2013 Mar 23.

PMID:
23525963
8.

Development and evaluation of an integrated virtual screening strategy by combining molecular docking and pharmacophore searching based on multiple protein structures.

Tian S, Sun H, Li Y, Pan P, Li D, Hou T.

J Chem Inf Model. 2013 Oct 28;53(10):2743-56. doi: 10.1021/ci400382r. Epub 2013 Sep 24.

PMID:
24010823
9.

Insight into the binding modes and inhibition mechanisms of adamantyl-based 1,3-disubstituted urea inhibitors in the active site of the human soluble epoxide hydrolase.

Chen H, Zhang Y, Ye C, Feng TT, Han JG.

J Biomol Struct Dyn. 2014;32(8):1231-47. doi: 10.1080/07391102.2013.812981. Epub 2013 Jul 1.

PMID:
23815795
10.

Molecular dynamics simulation, free energy calculation and structure-based 3D-QSAR studies of B-RAF kinase inhibitors.

Yang Y, Qin J, Liu H, Yao X.

J Chem Inf Model. 2011 Mar 28;51(3):680-92. doi: 10.1021/ci100427j. Epub 2011 Feb 22.

PMID:
21338122
11.

Molecular modeling study of checkpoint kinase 1 inhibitors by multiple docking strategies and prime/MM-GBSA calculation.

Du J, Sun H, Xi L, Li J, Yang Y, Liu H, Yao X.

J Comput Chem. 2011 Oct;32(13):2800-9. doi: 10.1002/jcc.21859. Epub 2011 Jun 29.

PMID:
21717478
12.

Insight into the structural mechanism for PKBα allosteric inhibition by molecular dynamics simulations and free energy calculations.

Chen SF, Cao Y, Han S, Chen JZ.

J Mol Graph Model. 2014 Mar;48:36-46. doi: 10.1016/j.jmgm.2013.12.002. Epub 2013 Dec 11.

PMID:
24374242
13.

Identification of inhibitor binding site in human sirtuin 2 using molecular docking and dynamics simulations.

Sakkiah S, Arooj M, Kumar MR, Eom SH, Lee KW.

PLoS One. 2013;8(1):e51429. doi: 10.1371/journal.pone.0051429. Epub 2013 Jan 28.

14.

Molecular modeling and molecular dynamics simulation studies on pyrrolopyrimidine-based α-helix mimetic as dual inhibitors of MDM2 and MDMX.

Lu SY, Jiang YJ, Zou JW, Wu TX.

J Mol Graph Model. 2011 Sep;30:167-78. doi: 10.1016/j.jmgm.2011.07.003. Epub 2011 Jul 19.

PMID:
21820342
15.

Extra precision docking, free energy calculation and molecular dynamics simulation studies of CDK2 inhibitors.

Tripathi SK, Muttineni R, Singh SK.

J Theor Biol. 2013 Oct 7;334:87-100. doi: 10.1016/j.jtbi.2013.05.014. Epub 2013 May 29.

PMID:
23727278
16.
17.

Computational studies on the binding mechanism between triazolone inhibitors and Chk1 by molecular docking and molecular dynamics.

Lv M, Ma S, Tian Y, Zhang X, Lv W, Zhai H.

Mol Biosyst. 2015 Jan;11(1):275-86. doi: 10.1039/c4mb00449c. Epub 2014 Nov 5.

PMID:
25372494
18.

Insight into mechanism of small molecule inhibitors of the MDM2-p53 interaction: molecular dynamics simulation and free energy analysis.

Chen J, Wang J, Xu B, Zhu W, Li G.

J Mol Graph Model. 2011 Sep;30:46-53. doi: 10.1016/j.jmgm.2011.06.003. Epub 2011 Jun 13.

PMID:
21764342
20.

Studies of N(9)-arenthenyl purines as novel DFG-in and DFG-out dual Src/Abl inhibitors using 3D-QSAR, docking and molecular dynamics simulations.

Ma S, Zeng G, Fang D, Wang J, Wu W, Xie W, Tan S, Zheng K.

Mol Biosyst. 2015 Feb;11(2):394-406. doi: 10.1039/c4mb00350k. Epub 2014 Nov 12.

PMID:
25406390
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