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Items: 17


Secondary Structural Changes in Proteins as a Result of Electroadsorption at Aqueous-Organogel Interfaces.

Booth SG, Felisilda BMB, Alvarez de Eulate E, Gustafsson OJR, Arooj M, Mancera RL, Dryfe RAW, Hackett MJ, Arrigan DWM.

Langmuir. 2019 Apr 30;35(17):5821-5829. doi: 10.1021/acs.langmuir.8b04227. Epub 2019 Apr 18.


Computational site-directed mutagenesis studies of the role of the hydrophobic triad on substrate binding in cholesterol oxidase.

Harb LH, Arooj M, Vrielink A, Mancera RL.

Proteins. 2017 Sep;85(9):1645-1655. doi: 10.1002/prot.25319. Epub 2017 May 25.


Erdheim-Chester disease associated with a novel, complex BRAF p.Thr599_Val600delinsArgGlu mutation.

Bentel JM, Thomas MA, Rodgers JJ, Arooj M, Gray E, Allcock R, Fermoyle S, Mancera RL, Cannell P, Parry J.

BMJ Case Rep. 2017 Apr 28;2017. pii: bcr-2017-219720. doi: 10.1136/bcr-2017-219720.


Adsorption and Unfolding of Lysozyme at a Polarized Aqueous-Organic Liquid Interface.

Arooj M, Gandhi NS, Kreck CA, Arrigan DW, Mancera RL.

J Phys Chem B. 2016 Mar 31;120(12):3100-12. doi: 10.1021/acs.jpcb.6b00536. Epub 2016 Mar 18.


Finding off-targets, biological pathways, and target diseases for chymase inhibitors via structure-based systems biology approach.

Arooj M, Sakkiah S, Cao GP, Kim S, Arulalapperumal V, Lee KW.

Proteins. 2015 Jul;83(7):1209-24. doi: 10.1002/prot.24677. Epub 2015 May 4.


Binding mode analyses and pharmacophore model development for stilbene derivatives as a novel and competitive class of α-glucosidase inhibitors.

Lee Y, Kim S, Kim JY, Arooj M, Kim S, Hwang S, Kim BW, Park KH, Lee KW.

PLoS One. 2014 Jan 21;9(1):e85827. doi: 10.1371/journal.pone.0085827. eCollection 2014.


Orbital interaction and electron density transfer in PdII([9]aneB2A)L2 complexes: theoretical approaches.

Kwak OK, Arooj M, Yoon YJ, Jeong ED, Park JK.

Molecules. 2013 Oct 14;18(10):12687-706. doi: 10.3390/molecules181012687.


A combination of receptor-based pharmacophore modeling & QM techniques for identification of human chymase inhibitors.

Arooj M, Sakkiah S, Kim S, Arulalapperumal V, Lee KW.

PLoS One. 2013 Apr 26;8(4):e63030. doi: 10.1371/journal.pone.0063030. Print 2013.


Molecular modeling study for inhibition mechanism of human chymase and its application in inhibitor design.

Arooj M, Kim S, Sakkiah S, Cao GP, Lee Y, Lee KW.

PLoS One. 2013 Apr 25;8(4):e62740. doi: 10.1371/journal.pone.0062740. Print 2013.


An innovative strategy for dual inhibitor design and its application in dual inhibition of human thymidylate synthase and dihydrofolate reductase enzymes.

Arooj M, Sakkiah S, Cao Gp, Lee KW.

PLoS One. 2013;8(4):e60470. doi: 10.1371/journal.pone.0060470. Epub 2013 Apr 5.


Insight the C-site pocket conformational changes responsible for sirtuin 2 activity using molecular dynamics simulations.

Sakkiah S, Arooj M, Cao GP, Lee KW.

PLoS One. 2013;8(3):e59278. doi: 10.1371/journal.pone.0059278. Epub 2013 Mar 20.


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.


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 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.


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.


3D QSAR pharmacophore modeling, in silico screening, and density functional theory (DFT) approaches for identification of human chymase inhibitors.

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

Int J Mol Sci. 2011;12(12):9236-64. doi: 10.3390/ijms12129236. Epub 2011 Dec 12.

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