A computational study on cannabinoid receptors and potent bioactive cannabinoid ligands: homology modeling, docking, de novo drug design and molecular dynamics analysis.
Durdagi S, Papadopoulos MG, Zoumpoulakis PG, Koukoulitsa C, Mavromoustakos T, Mol Divers, 2009 Jun 18 - link

Application of 3D QSAR CoMFA/CoMSIA and in silico docking studies on novel renin inhibitors against cardiovascular diseases.
Politi A, Durdagi S, Moutevelis-Minakakis P, Kokotos G, Papadopoulos MG, Mavromoustakos T, Eur J Med Chem, 2009 Sep - link

Antihypertensive drug valsartan in solution and at the AT1 receptor: conformational analysis, dynamic NMR spectroscopy, in silico docking, and molecular dynamics simulations.
Potamitis C, Zervou M, Katsiaras V, Zoumpoulakis P, Durdagi S, Papadopoulos MG, Hayes JM, Grdadolnik SG, Kyrikou I, Argyropoulos D, Vatougia G, Mavromoustakos T, J Chem Inf Model, 2009 Mar - link

Computational design of novel fullerene analogues as potential HIV-1 PR inhibitors: Analysis of the binding interactions between fullerene inhibitors and HIV-1 PR residues using 3D QSAR, molecular docking and molecular dynamics simulations.
Durdagi S, Mavromoustakos T, Chronakis N, Papadopoulos MG, Bioorg Med Chem, 2008 Dec 1 - link

3D QSAR CoMFA/CoMSIA, molecular docking and molecular dynamics studies of fullerene-based HIV-1 PR inhibitors.
Durdagi S, Mavromoustakos T, Papadopoulos MG, Bioorg Med Chem Lett, 2008 Dec 1 - link

Comparative docking studies of labdane-type diterpenes with forskolin at the active site of adenylyl cyclase.
Koukoulitsa C, Zervou M, Demetzos C, Mavromoustakos T, Bioorg Med Chem, 2008 Sep 1 - link

Combined 3D QSAR and molecular docking studies to reveal novel cannabinoid ligands with optimum binding activity.
Durdagi S, Papadopoulos MG, Papahatjis DP, Mavromoustakos T, Bioorg Med Chem Lett, 2007 Dec 15 - link