| Quantum chemical benchmark study on 46 RNA backbone families using a dinucleotide unit H Kruse, A Mladek, K Gkionis, A Hansen, S Grimme, J Sponer Journal of Chemical Theory and Computation 11 (10), 4972-4991, 2015 | 102 | 2015 |
| Ion binding to quadruplex DNA stems. Comparison of MM and QM descriptions reveals sizable polarization effects not included in contemporary simulations K Gkionis, H Kruse, JA Platts, A Mladek, J Koca, J Sponer Journal of chemical theory and computation 10 (3), 1326-1340, 2014 | 95 | 2014 |
| NMR shielding as a probe of intermolecular interactions: ab initio and density functional theory studies JA Platts, K Gkionis Physical Chemistry Chemical Physics 11 (44), 10331-10339, 2009 | 42 | 2009 |
| Insights into DNA binding of ruthenium arene complexes: role of hydrogen bonding and π stacking K Gkionis, JA Platts, JG Hill Inorganic chemistry 47 (9), 3893-3902, 2008 | 40 | 2008 |
| QM/MM description of platinum–DNA interactions: comparison of binding and DNA distortion of five drugs K Gkionis, ST Mutter, JA Platts RSC advances 3 (12), 4066-4073, 2013 | 31 | 2013 |
| QM/MM investigation into binding of square-planar platinum complexes to DNA fragments K Gkionis, JA Platts JBIC Journal of Biological Inorganic Chemistry 14, 1165-1174, 2009 | 30 | 2009 |
| Derivation of reliable geometries in QM calculations of DNA structures: explicit solvent QM/MM and restrained implicit solvent QM optimizations of G-Quadruplexes K Gkionis, H Kruse, J Sponer Journal of Chemical Theory and Computation 12 (4), 2000-2016, 2016 | 25 | 2016 |
| Stacked and H-Bonded Cytosine Dimers. Analysis of the Intermolecular Interaction Energies by Parallel Quantum Chemistry and Polarizable Molecular Mechanics. N Gresh, JE Sponer, M Devereux, K Gkionis, B de Courcy, JP Piquemal, ... The Journal of Physical Chemistry B 119 (30), 9477-9495, 2015 | 24 | 2015 |
| QM/MM studies of cisplatin complexes with DNA dimer and octamer K Gkionis, JA Platts Computational and Theoretical Chemistry 993, 60-65, 2012 | 23 | 2012 |
| Performance of Becke’s half-and-half functional for non-covalent interactions: energetics, geometries and electron densities K Gkionis, JG Hill, SP Oldfield, JA Platts Journal of molecular modeling 15, 1051-1060, 2009 | 20 | 2009 |
| Hydrogen bonding as the origin of the switching behavior in dithiolated phenylene-vinylene oligomers JT Obodo, K Gkionis, I Rungger, S Sanvito, U Schwingenschlögl Physical review B 88 (8), 085438, 2013 | 8 | 2013 |
| Structural and tunneling properties of Si nanowires E Montes, K Gkionis, I Rungger, S Sanvito, U Schwingenschlogl Physical Review B 88 (23), 235411, 2013 | 6 | 2013 |
| Molecular dynamics investigation of carbon nanotube junctions in non-aqueous solutions K Gkionis, JT Obodo, C Cucinotta, S Sanvito, U Schwingenschlögl Journal of Materials Chemistry A 2 (39), 16498-16506, 2014 | 3 | 2014 |
| Platinum Complexes as Anti‐Cancer Drugs: Modeling of Structure, Activation and Function K Gkionis, M Hicks, A Robertazzi, JG Hill, JA Platts Quantum Biochemistry, 723-742, 2010 | 1 | 2010 |
| Combining NMR (Nuclear Magnetic Resonance) and Raman spectroscopy reveals structural and functional features of a new cisplatin derivative M Krejčíková, K Gkionis, D Hemzal, JA Platts, P Papadia, N Margiotta, ... | | 2016 |
| Protocol for classical molecular dynamics simulations of nano-junctions in solution K Gkionis, I Rungger, S Sanvito, U Schwingenschlögl Journal of Applied Physics 112 (8), 2012 | | 2012 |
| Quantum chemical studies of metal-DNA interactions K Gkionis PQDT-Global, 2010 | | 2010 |
