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Items: 1 to 20 of 38


Adaptable Small Ligand of CYP1 Enzymes for Use in Understanding the Structural Features Determining Isoform Selectivity.

Lee JY, Cho H, Thangapandian S, Lim C, Chun YJ, Lee Y, Choi S, Kim S.

ACS Med Chem Lett. 2018 Oct 29;9(12):1247-1252. doi: 10.1021/acsmedchemlett.8b00409. eCollection 2018 Dec 13.


Energy transduction and alternating access of the mammalian ABC transporter P-glycoprotein.

Verhalen B, Dastvan R, Thangapandian S, Peskova Y, Koteiche HA, Nakamoto RK, Tajkhorshid E, Mchaourab HS.

Nature. 2017 Mar 30;543(7647):738-741. doi: 10.1038/nature21414. Epub 2017 Mar 13.


Mass spectrometry-based cross-linking study shows that the Psb28 protein binds to cytochrome b559 in Photosystem II.

Weisz DA, Liu H, Zhang H, Thangapandian S, Tajkhorshid E, Gross ML, Pakrasi HB.

Proc Natl Acad Sci U S A. 2017 Feb 28;114(9):2224-2229. doi: 10.1073/pnas.1620360114. Epub 2017 Feb 13.


QSAR modeling to design selective histone deacetylase 8 (HDAC8) inhibitors.

Cao GP, Thangapandian S, Son M, Kumar R, Choi YJ, Kim Y, Kwon YJ, Kim HH, Suh JK, Lee KW.

Arch Pharm Res. 2016 Oct;39(10):1356-1369. Epub 2016 Aug 19.


Binding Site Recognition and Docking Dynamics of a Single Electron Transport Protein: Cytochrome c2.

Singharoy A, Barragan AM, Thangapandian S, Tajkhorshid E, Schulten K.

J Am Chem Soc. 2016 Sep 21;138(37):12077-89. doi: 10.1021/jacs.6b01193. Epub 2016 Sep 7.


The cellular membrane as a mediator for small molecule interaction with membrane proteins.

Mayne CG, Arcario MJ, Mahinthichaichan P, Baylon JL, Vermaas JV, Navidpour L, Wen PC, Thangapandian S, Tajkhorshid E.

Biochim Biophys Acta. 2016 Oct;1858(10):2290-2304. doi: 10.1016/j.bbamem.2016.04.016. Epub 2016 May 6.


New insights in the activation of human cholesterol esterase to design potent anti-cholesterol drugs.

John S, Thangapandian S, Lazar P, Son M, Park C, Lee KW.

Mol Divers. 2014 Feb;18(1):119-31. doi: 10.1007/s11030-013-9464-8. Epub 2013 Oct 31.


Multi-conformation dynamic pharmacophore modeling of the peroxisome proliferator-activated receptor γ for the discovery of novel agonists.

Sohn YS, Park C, Lee Y, Kim S, Thangapandian S, Kim Y, Kim HH, Suh JK, Lee KW.

J Mol Graph Model. 2013 Nov;46:1-9. doi: 10.1016/j.jmgm.2013.08.012. Epub 2013 Aug 22.


Molecular dynamics simulations of sonic hedgehog-receptor and inhibitor complexes and their applications for potential anticancer agent discovery.

Hwang S, Thangapandian S, Lee KW.

PLoS One. 2013 Jul 31;8(7):e68271. doi: 10.1371/journal.pone.0068271. Print 2013.


Development of predictive quantitative structure-activity relationship model and its application in the discovery of human leukotriene A4 hydrolase inhibitors.

Thangapandian S, John S, Son M, Arulalapperumal V, Lee KW.

Future Med Chem. 2013 Jan;5(1):27-40. doi: 10.4155/fmc.12.184.


Molecular modeling study on tunnel behavior in different histone deacetylase isoforms.

Thangapandian S, John S, Lee Y, Arulalapperumal V, Lee KW.

PLoS One. 2012;7(11):e49327. doi: 10.1371/journal.pone.0049327. Epub 2012 Nov 29.


Comparative molecular modeling study of Arabidopsis NADPH-dependent thioredoxin reductase and its hybrid protein.

Lee Y, Kim S, Lazar P, Moon JC, Hwang S, Thangapandian S, Shon Y, Lee KO, Lee SY, Lee KW.

PLoS One. 2012;7(9):e46279. doi: 10.1371/journal.pone.0046279. Epub 2012 Sep 27.


Structural origins for the loss of catalytic activities of bifunctional human LTA4H revealed through molecular dynamics simulations.

Thangapandian S, John S, Lazar P, Choi S, Lee KW.

PLoS One. 2012;7(7):e41063. doi: 10.1371/journal.pone.0041063. Epub 2012 Jul 25.


Computational studies of novel chymase inhibitors against cardiovascular and allergic diseases: mechanism and inhibition.

Arooj M, Thangapandian S, John S, Hwang S, Park JK, Lee KW.

Chem Biol Drug Des. 2012 Dec;80(6):862-75. doi: 10.1111/cbdd.12006.


Molecular docking and dynamics simulation, receptor-based hypothesis: application to identify novel sirtuin 2 inhibitors.

Sakkiah S, Thangapandian S, Park C, Son M, Lee KW.

Chem Biol Drug Des. 2012 Aug;80(2):315-27. doi: 10.1111/j.1747-0285.2012.01406.x. Epub 2012 Jun 21.


Molecular dynamics simulation study and hybrid pharmacophore model development in human LTA4H inhibitor design.

Thangapandian S, John S, Arooj M, Lee KW.

PLoS One. 2012;7(4):e34593. doi: 10.1371/journal.pone.0034593. Epub 2012 Apr 5.


Construction and characterization of chimeric cellulases with enhanced catalytic activity towards insoluble cellulosic substrates.

Telke AA, Ghatge SS, Kang SH, Thangapandian S, Lee KW, Shin HD, Um Y, Kim SW.

Bioresour Technol. 2012 May;112:10-7. doi: 10.1016/j.biortech.2012.02.066. Epub 2012 Feb 22.


Development, evaluation and application of 3D QSAR Pharmacophore model in the discovery of potential human renin inhibitors.

John S, Thangapandian S, Arooj M, Hong JC, Kim KD, Lee KW.

BMC Bioinformatics. 2011 Dec 14;12 Suppl 14:S4. doi: 10.1186/1471-2105-12-S14-S4.


Dynamic structure-based pharmacophore model development: a new and effective addition in the histone deacetylase 8 (HDAC8) inhibitor discovery.

Thangapandian S, John S, Lee Y, Kim S, Lee KW.

Int J Mol Sci. 2011;12(12):9440-62. doi: 10.3390/ijms12129440. Epub 2011 Dec 19.

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