D. Dellis

发表

Free Energy Perturbation calculations to predict binding poses and relative binding affinities for FXR ligands in the D 3 R Grand Challenge

Z. Cournia, C. Athanasiou, Sofia Vasilakaki, 2022 .

Biological and computational evaluation of resveratrol inhibitors against Alzheimer’s disease

B. R. Steele, Elizabeth Hamelink, B. Steele, 2016, Journal of enzyme inhibition and medicinal chemistry.

NanoCrystal: A Web-Based Crystallographic Tool for the Construction of Nanoparticles Based on Their Crystal Habit

Z. Cournia, K. Karathanou, Alexios Chatzigoulas, 2018, J. Chem. Inf. Model..

FEPrepare: A Web-Based Tool for Automating the Setup of Relative Binding Free Energy Calculations

Michail Papadourakis, Dimitris Dellis, Zoe Cournia, 2021, J. Chem. Inf. Model..

Solvation and catalyst–substrate superstructure of a tungsten tris(dithiolene) complex dissolved in water–acetone A molecular dynamics model calculation

J. Samios, D. Dellis, D. Katakis, 1998 .

Recognition motifs for importin 4 [(L)PPRS(G/P)P] and importin 5 [KP(K/Y)LV] binding, identified by bio-informatic simulation and experimental in vitro validation

M. Kampa, E. Castanas, C. Panagiotidis, 2022, Computational and structural biotechnology journal.

DIANA-miRGen v3.0: accurate characterization of microRNA promoters and their regulators

Athanasios Fevgas, Panayiotis Tsanakas, Artemis G. Hatzigeorgiou, 2015, Nucleic Acids Res..

Solvation structure and dynamics of cis- and trans-1,2 dichloroethene isomers in supercritical carbon dioxide. A molecular dynamics simulation study.

Ioannis Skarmoutsos, J. Samios, D. Dellis, 2011, The journal of physical chemistry. B.

Temperature effects on the structure and dynamics of liquid dimethyl sulfoxide: A molecular dynamics study

M. Chalaris, S. Marinakis, D. Dellis, 2008 .

An investigation of thermodynamics, microscopic structure, depolarized Rayleigh scattering, and collision dynamics in Xe-N2 supercritical mixtures

J. Samios, J. Kłos, S. Marinakis, 2017 .

Hydrogen bonding in 1-butyl- and 1-ethyl-3-methylimidazolium chloride ionic liquids.

T. Welton, Ioannis Skarmoutsos, P. Hunt, 2012, The journal of physical chemistry. B.

Density dependent structural properties of dilute mixtures of OCS with argon. A molecular dynamics investigation

H. Stassen, J. Samios, D. Dellis, 1993 .

Investigation of the local composition enhancement and related dynamics in supercritical CO2-cosolvent mixtures via computer simulation: the case of ethanol in CO2.

Ioannis Skarmoutsos, J. Samios, D. Dellis, 2007, The Journal of chemical physics.

Far-infrared absorption spectra of thiophene in liquid solutions with carbon disulfide

J. Samios, E. Zoidis, M. Haritopoulou, 1993 .

The effect of intermolecular interactions on local density inhomogeneities and related dynamics in pure supercritical fluids. A comparative molecular dynamics simulation study.

Ioannis Skarmoutsos, J. Samios, D. Dellis, 2009, The journal of physical chemistry. B.

Molecular simulations of benzene and hexafluorobenzene using new optimized effective potential models: Investigation of the liquid, vapor–liquid coexistence and supercritical fluid phases

Ioannis Skarmoutsos, J. Samios, D. Dellis, 2010 .

The sequence [EKRKI(E/R)(K/L/R/S/T)] is a nuclear localization signal for importin 7 binding (NLS7).

M. Kampa, E. Castanas, C. Panagiotidis, 2021, Biochimica et biophysica acta. General subjects.

Molecular force field investigation for Sulfur Hexafluoride: A computer simulation study

J. Samios, D. Dellis, 2010 .

Large Scale Parallelized 3d Mesoscopic Simulations of the Mechanical Response to Shear in Disordered Media

K. Martens, D. Dellis, L. Marradi, 2015 .

Using physics-based pose predictions and free energy perturbation calculations to predict binding poses and relative binding affinities for FXR ligands in the D3R Grand Challenge 2

Christina Athanasiou, Sofia Vasilakaki, Dimitris Dellis, 2017, Journal of Computer-Aided Molecular Design.

Density dependence of the structural properties and translational diffusion of carbonyl sulphide diluted in monoatomic solvents. A molecular dynamics investigation

J. Samios, D. Dellis, 1996 .

ChemBioServer 2.0: an advanced web server for filtering, clustering and networking of chemical compounds facilitating both drug discovery and repurposing

Juan Eiros Zamora, G. Spyrou, Z. Cournia, 2019, Bioinform..