Georgios Leonis

A Contribution to the Drug Resistance Mechanism of Darunavir, Amprenavir, Indinavir, and Saquinavir Complexes with HIV-1 Protease Due to Flap Mutation I50V: A Systematic MM–PBSA and Thermodynamic Integration Study

Georgios Leonis, Thomas Steinbrecher · Journal of Chemical Information and Modeling · 2013 · 77 citations

Molecular Biology, Antiviral Drug, Molecular Dynamics +19

Cheminformatics-aided discovery of small-molecule Protein-Protein Interaction (PPI) dual inhibitors of Tumor Necrosis Factor (TNF) and Receptor Activator of NF-κB Ligand (RANKL)

Georgia Melagraki, Evangelos Ntougkos, Vagelis Rinotas et al. · PLoS Computational Biology · 2017 · 63 citations · Full text

Drug Target, Immunology, Chemical Biology +20

Investigation of the Interactions of Silibinin with 2-Hydroxypropyl-β-cyclodextrin through Biophysical Techniques and Computational Methods

Tahsin F. Kellici, Dimitrios Ntountaniotis, Georgios Leonis et al. · Molecular Pharmaceutics · 2015 · 59 citations

Pharmaceutical Science, Biophysical Techniques, Pharmaceutical Chemistry +18

A Comparative Molecular Dynamics, MM–PBSA and Thermodynamic Integration Study of Saquinavir Complexes with Wild-Type HIV-1 PR and L10I, G48V, L63P, A71V, G73S, V82A and I84V Single Mutants

Haralambos Tzoupis, Georgios Leonis, Thomas Mavromoustakos · Journal of Chemical Theory and Computation · 2013 · 51 citations · Full text

Viral Polymerase Structure, Molecular Biology, Comparative Molecular Dynamics +23

Binding of novel fullerene inhibitors to HIV-1 protease: insight through molecular dynamics and molecular mechanics Poisson–Boltzmann surface area calculations

Haralambos Tzoupis, Georgios Leonis, Serdar Durdağı et al. · Journal of Computer-Aided Molecular Design · 2011 · 47 citations

Novel Fullerene Inhibitors, Hiv-1 Protease, Engineering +7