Static and frequency dependent polarizabilities and hyperpolarizabilities of H2Sn. - S. G. Raptis; S. M. Nasiou; Ioannis N. Demetropoulos; Manthos G. Papadopoulos (J. Comput. Chem., 1998)

Nonlinear optical properties of the rhombic B4-cluster. - Heribert Reis; Manthos G. Papadopoulos (J. Comput. Chem., 1999)

In Silico Drug Screening Approach for the Design of Magic Bullets: A Successful Example with Anti-HIV Fullerene Derivatized Amino Acids. - Serdar Durdagi; Claudiu T. Supuran; T. Amanda Strom; Nadjmeh Doostdar; Mananjali K. Kumar; Andrew R. Barron; Thomas M. Mavromoustakos; Manthos G. Papadopoulos (J. Chem. Inf. Model., 2009)

Antihypertensive Drug Valsartan in Solution and at the AT1 Receptor: Conformational Analysis, Dynamic NMR Spectroscopy, in Silico Docking, and Molecular Dynamics Simulations. - Constantinos Potamitis; Maria Zervou; Vassilis Katsiaras; Panagiotis Zoumpoulakis; Serdar Durdagi; Manthos G. Papadopoulos; Joseph M. Hayes; Simona Golic Grdadolnik; Ioanna Kyrikou; Dimitris Argyropoulos; Georgia Vatougia; Thomas M. Mavromoustakos (J. Chem. Inf. Model., 2009)

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)

Electronic and vibrational linear and nonlinear polarizabilities of Li@C60 and [Li@C60]+. - Heribert Reis; Oleksandr Loboda; Aggelos Avramopoulos; Manthos G. Papadopoulos; Bernard Kirtman; Josep M. Luis; Robert Zalesny (J. Comput. Chem., 2011)

Structural and static electric response properties of highly symmetric lithiated silicon cages: Theoretical predictions. - Emmanuel N. Koukaras; Aristides D. Zdetsis; Panaghiotis Karamanis; Claude Pouchan; Aggelos Avramopoulos; Manthos G. Papadopoulos (J. Comput. Chem., 2012)

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)

On the Vibrational linear and nonlinear optical properties of compounds involving noble gas atoms: HXeOXeH, HXeOXeF, and FXeOXeF. - Aggelos Avramopoulos; Heribert Reis; Josep M. Luis; Manthos G. Papadopoulos (J. Comput. Chem., 2013)

Performance of density functional theory in computing nonresonant vibrational (hyper)polarizabilities. - Ireneusz W. Bulik; Robert Zalesny; Wojciech Bartkowiak; Josep M. Luis; Bernard Kirtman; Gustavo E. Scuseria; Aggelos Avramopoulos; Heribert Reis; Manthos G. Papadopoulos (J. Comput. Chem., 2013)

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)

Significant nonlinear-optical switching capacity in atomic clusters built from silicon and lithium: A combined ab initio and density functional study. - Panaghiotis Karamanis; Nicolás Otero; Claude Pouchan; Juan José Torres; William Tiznado; Aggelos Avramopoulos; Manthos G. Papadopoulos (J. Comput. Chem., 2014)

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)