Quantum Mechanical Computations on Very Large Molecular Systems: The Local Self-Consistent Field Method. - Vincent Théry; Daniel Rinaldi; Jean-Louis Rivail; Bernard Maigret; György G. Ferenczy (J. Comput. Chem., 1994)

Quantum mechanical/molecular mechanical self-consistent Madelung potential method for treatment of polar molecular crystals. - György G. Ferenczy; Gábor I. Csonka; Gábor Náray-Szabó; János G. Ángyán (J. Comput. Chem., 1998)

Towards improved force fields: III. Polarization through modified atomic charges. - Peter J. Winn; György G. Ferenczy; Christopher A. Reynolds (J. Comput. Chem., 1999)

Fully polarizable QM/MM calculations: An application to the nonbonded iodine-oxygen interaction in dimethyl-2-iodobenzoylphosphonate. - Stuart R. Gooding; Peter J. Winn; Richard I. Maurer; György G. Ferenczy; John R. Miller 002; Jayne E. Harris; D. Vaughan Griffiths; Christopher A. Reynolds (J. Comput. Chem., 2000)

Intra- and intermolecular interactions in crystals of polar molecules. A study by the mixed quantum mechanical/molecular mechanical SCMP-NDDO method. - György G. Ferenczy; János G. Ángyán (J. Comput. Chem., 2001)

Enthalpic Efficiency of Ligand Binding. - György G. Ferenczy; György M. Keserü (J. Chem. Inf. Model., 2010)

Thermodynamics of Fragment Binding. - György G. Ferenczy; György M. Keserü (J. Chem. Inf. Model., 2012)

Calculation of wave-functions with frozen orbitals in mixed quantum mechanics/molecular mechanics methods. Part I. Application of the Huzinaga equation. - György G. Ferenczy (J. Comput. Chem., 2013)

Calculation of wave-functions with frozen orbitals in mixed quantum mechanics/molecular mechanics methods. II. Application of the local basis equation. - György G. Ferenczy (J. Comput. Chem., 2013)

A desirability function-based scoring scheme for selecting fragment-like class A aminergic GPCR ligands. - Ádám A. Kelemen; György G. Ferenczy; György M. Keserü (J. Comput. Aided Mol. Des., 2015)

Erratum to: A desirability function-based scoring scheme for selecting fragment-like class A aminergic GPCR ligands. - Ádám A. Kelemen; György G. Ferenczy; György M. Keserü (J. Comput. Aided Mol. Des., 2015)

Discovery of Subtype Selective Janus Kinase (JAK) Inhibitors by Structure-Based Virtual Screening. - Dávid Bajusz; György G. Ferenczy; György M. Keserü (J. Chem. Inf. Model., 2016)

Structure-Based Consensus Scoring Scheme for Selecting Class A Aminergic GPCR Fragments. - Ádám A. Kelemen; Robert Kiss; György G. Ferenczy; László Kovács; Beáta Flachner; Zsolt Lorincz; György M. Keserü (J. Chem. Inf. Model., 2016)

Validation of tautomeric and protomeric binding modes by free energy calculations. A case study for the structure based optimization of d-amino acid oxidase inhibitors. - Zoltán Orgován; György G. Ferenczy; Thomas Steinbrecher; Bence Szilágyi; Dávid Bajusz; György M. Keserü (J. Comput. Aided Mol. Des., 2018)

Comparative Evaluation of Covalent Docking Tools. - Andrea Scarpino; György G. Ferenczy; György M. Keserü (J. Chem. Inf. Model., 2018)

The role of water and protein flexibility in the structure-based virtual screening of allosteric GPCR modulators: an mGlu5 receptor case study. - Zoltán Orgován; György G. Ferenczy; György M. Keserü (J. Comput. Aided Mol. Des., 2019)

Catalytic Mechanism and Covalent Inhibition of UDP-N-Acetylglucosamine Enolpyruvyl Transferase (MurA): Implications to the Design of Novel Antibacterials. - Levente M. Mihalovits; György G. Ferenczy; György M. Keserü (J. Chem. Inf. Model., 2019)

Affinity and Selectivity Assessment of Covalent Inhibitors by Free Energy Calculations. - Levente M. Mihalovits; György G. Ferenczy; György M. Keserü (J. Chem. Inf. Model., 2020)

WIDOCK: a reactive docking protocol for virtual screening of covalent inhibitors. - Andrea Scarpino; László Petri; Damijan Knez; Tímea Imre; Péter Ábrányi-Balogh; György G. Ferenczy; Stanislav Gobec; György M. Keserü (J. Comput. Aided Mol. Des., 2021)

Comparative Study of Allosteric GPCR Binding Sites and Their Ligandability Potential. - Sonja Peter; Lydia Siragusa; Morgan Thomas; Tommaso Palomba; Simon Cross; Noel M. O'Boyle; Dávid Bajusz; György G. Ferenczy; György M. Keserü; Giovanni Bottegoni; Brian Joseph Bender; I-Jen Chen; et al. (J. Chem. Inf. Model., 2024)

Effect of Water Networks On Ligand Binding: Computational Predictions vs Experiments. - Tibor Viktor Szalai; Dávid Bajusz; Rita Börzsei; Balázs Zoltán Zsidó; Janez Ilas; György G. Ferenczy; Csaba Hetényi; György M. Keserü (J. Chem. Inf. Model., 2024)