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 Durdagi; Varnavas D. Mouchlis; Thomas M. Mavromoustakos; Manthos G. Papadopoulos (J. Comput. Aided Mol. Des., 2011)

Computational Studies of Darunavir into HIV-1 Protease and DMPC Bilayer: Necessary Conditions for Effective Binding and the Role of the Flaps. - Georgios Leonis; Zaneta Czyznikowska; Grigorios Megariotis; Heribert Reis; Manthos G. Papadopoulos (J. Chem. Inf. Model., 2012)

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)

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; Manthos G. Papadopoulos (J. Chem. Inf. Model., 2013)

Elucidation of Conformational States, Dynamics, and Mechanism of Binding in Human κ-Opioid Receptor Complexes. - Georgios Leonis; Aggelos Avramopoulos; Ramin Ekhteiari Salmas; Serdar Durdagi; Mine Yurtsever; Manthos G. Papadopoulos (J. Chem. Inf. Model., 2014)

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; Christos Papaneophytou; Georgios Leonis; Thomas M. Mavromoustakos; George Kontopidis; Eleni Douni; Antreas Afantitis; George Kollias (PLoS Comput. Biol., 2017)