Konstantinos Gkionis
Konstantinos Gkionis
Affiliation inconnue
Adresse e-mail validée de kouvidis.gr
TitreCitée parAnnée
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
632015
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
532014
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
312008
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
262013
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
262009
QM/MM investigation into binding of square-planar platinum complexes to DNA fragments
K Gkionis, JA Platts
JBIC Journal of Biological Inorganic Chemistry 14 (8), 1165, 2009
252009
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
182015
QM/MM studies of cisplatin complexes with DNA dimer and octamer
K Gkionis, JA Platts
Computational and Theoretical Chemistry 993, 60-65, 2012
172012
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 (9), 1051-1060, 2009
152009
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
142016
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
82013
Structural and tunneling properties of Si nanowires
E Montes, K Gkionis, I Rungger, S Sanvito, U Schwingenschlogl
Physical Review B 88 (23), 235411, 2013
62013
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
22014
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
12010
Combining NMR (Nuclear Magnetic Resonance) and Raman spectroscopy reveals structural and functional features of a new cisplatin derivative
M Krejcikova, K Gkionis, D Hemzal, JA Platts, P Papadia, N Margiotta, ...
FEBS JOURNAL 283, 164-164, 2016
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), 083714, 2012
2012
and James A. Platts
K Gkionis, M Hicks, A Robertazzi, JG Hill
Edited by, 723, 2010
2010
Quantum chemical studies of metal-DNA interactions
K Gkionis
Cardiff University, 2010
2010
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