Structural Characterization of the Molecular Dimer of the Peptide Antibiotic Vancomycin by Distance Geometry in Four Spatial Dimensions. - Simona Golic Grdadolnik; Dale F. Mierke (J. Chem. Inf. Comput. Sci., 1997)

Structural Investigation of 5-Hydrazono-5, 6, 7, 8-tetrahydro-2H-1-benzopyran-2-ones and 5, 6, 7, 8-Tetrahydroquinoline-2, 5(1H)-diones. - Simona Golic Grdadolnik; P. Trebe; M. Kocevar; Tomaz Solmajer (J. Chem. Inf. Comput. Sci., 1997)

Antihypertensive Drug Valsartan in Solution and at the AT1 Receptor: Conformational Analysis, Dynamic NMR Spectroscopy, in Silico Docking, and Molecular Dynamics Simulations. - Constantinos Potamitis; Maria Zervou; Vassilis Katsiaras; Panagiotis Zoumpoulakis; Serdar Durdagi; Manthos G. Papadopoulos; Joseph M. Hayes; Simona Golic Grdadolnik; Ioanna Kyrikou; Dimitris Argyropoulos; Georgia Vatougia; Thomas M. Mavromoustakos (J. Chem. Inf. Model., 2009)

Conformational analysis of the ΜΒΡ83-99 (Phe91) and ΜΒΡ83-99 (Tyr91) peptide analogues and study of their interactions with the HLA-DR2 and human TCR receptors by using Molecular Dynamics. - Constantinos Potamitis; Minos-Timotheos Matsoukas; Theodore V. Tselios; Thomas M. Mavromoustakos; Simona Golic Grdadolnik (J. Comput. Aided Mol. Des., 2011)

Comparative Binding Effects of Aspirin and Anti-Inflammatory Cu Complex in the Active Site of LOX-1. - Eleni Vrontaki; Georgios Leonis; Manthos G. Papadopoulos; M. Simcic; Simona Golic Grdadolnik; Antreas Afantitis; Georgia Melagraki; S. K. Hadjikakou; Thomas M. Mavromoustakos (J. Chem. Inf. Model., 2012)

Structural Insight into the Unique Binding Properties of Pyridylethanol(phenylethyl)amine Inhibitor in Human CYP51. - Urska Zelenko; Milan Hodoscek; Damjana Rozman; Simona Golic Grdadolnik (J. Chem. Inf. Model., 2014)

Furan-based benzene mono- and dicarboxylic acid derivatives as multiple inhibitors of the bacterial Mur ligases (MurC-MurF): experimental and computational characterization. - Andrej Perdih; Martina Hrast; Kaja Pureber; Hélène Barreteau; Simona Golic Grdadolnik; Darko Kocjan; Stanislav Gobec; Tomaz Solmajer; Gerhard Wolber (J. Comput. Aided Mol. Des., 2015)

Biologically relevant conformational features of linear and cyclic proteolipid protein (PLP) peptide analogues obtained by high-resolution nuclear magnetic resonance and molecular dynamics. - Golfo G. Kordopati; Haralambos Tzoupis; Anastassios N. Troganis; Gerasimos M. Tsivgoulis; Simona Golic Grdadolnik; Carmen Simal; Theodore V. Tselios (J. Comput. Aided Mol. Des., 2017)