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György G. Ferenczy
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2020 – today
- 2024
- [j20]Sonja Peter
, Lydia Siragusa
Comparative Study of Allosteric GPCR Binding Sites and Their Ligandability Potential. J. Chem. Inf. Model. 64(21): 8176-8192 (2024) - 2021
- [j19]Andrea Scarpino, László Petri
WIDOCK: a reactive docking protocol for virtual screening of covalent inhibitors. J. Comput. Aided Mol. Des. 35(2): 223-244 (2021) - 2020
- [j18]Levente M. Mihalovits
Affinity and Selectivity Assessment of Covalent Inhibitors by Free Energy Calculations. J. Chem. Inf. Model. 60(12): 6579-6594 (2020)
2010 – 2019
- 2019
- [j17]Zoltán Orgován, György G. Ferenczy, György M. Keserü
The role of water and protein flexibility in the structure-based virtual screening of allosteric GPCR modulators: an mGlu5 receptor case study. J. Comput. Aided Mol. Des. 33(9): 787-797 (2019) - [j16]Levente M. Mihalovits
Catalytic Mechanism and Covalent Inhibition of UDP-N-Acetylglucosamine Enolpyruvyl Transferase (MurA): Implications to the Design of Novel Antibacterials. J. Chem. Inf. Model. 59(12): 5161-5173 (2019) - 2018
- [j15]Zoltán Orgován, György G. Ferenczy
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. J. Comput. Aided Mol. Des. 32(2): 331-345 (2018) - [j14]Andrea Scarpino
Comparative Evaluation of Covalent Docking Tools. J. Chem. Inf. Model. 58(7): 1441-1458 (2018) - 2016
- [j13]Dávid Bajusz
Discovery of Subtype Selective Janus Kinase (JAK) Inhibitors by Structure-Based Virtual Screening. J. Chem. Inf. Model. 56(1): 234-247 (2016) - [j12]Ádám A. Kelemen, Robert Kiss
Structure-Based Consensus Scoring Scheme for Selecting Class A Aminergic GPCR Fragments. J. Chem. Inf. Model. 56(2): 412-422 (2016) - 2015
- [j11]Ádám A. Kelemen, György G. Ferenczy
A desirability function-based scoring scheme for selecting fragment-like class A aminergic GPCR ligands. J. Comput. Aided Mol. Des. 29(1): 59-66 (2015) - [j10]Ádám A. Kelemen, György G. Ferenczy
Erratum to: A desirability function-based scoring scheme for selecting fragment-like class A aminergic GPCR ligands. J. Comput. Aided Mol. Des. 29(1): 67 (2015) - 2013
- [j9]György G. Ferenczy
Calculation of wave-functions with frozen orbitals in mixed quantum mechanics/molecular mechanics methods. Part I. Application of the Huzinaga equation. J. Comput. Chem. 34(10): 854-861 (2013) - [j8]György G. Ferenczy
Calculation of wave-functions with frozen orbitals in mixed quantum mechanics/molecular mechanics methods. II. Application of the local basis equation. J. Comput. Chem. 34(10): 862-869 (2013) - 2012
- [j7]György G. Ferenczy
Thermodynamics of Fragment Binding. J. Chem. Inf. Model. 52(4): 1039-1045 (2012) - 2010
- [j6]György G. Ferenczy
Enthalpic Efficiency of Ligand Binding. J. Chem. Inf. Model. 50(9): 1536-1541 (2010)
2000 – 2009
- 2001
- [j5]György G. Ferenczy
Intra- and intermolecular interactions in crystals of polar molecules. A study by the mixed quantum mechanical/molecular mechanical SCMP-NDDO method. J. Comput. Chem. 22(14): 1679-1690 (2001) - 2000
- [j4]Stuart R. Gooding, Peter J. Winn, Richard I. Maurer, György G. Ferenczy, John R. Miller, Jayne E. Harris, D. Vaughan Griffiths, Christopher A. Reynolds:
Fully polarizable QM/MM calculations: An application to the nonbonded iodine-oxygen interaction in dimethyl-2-iodobenzoylphosphonate. J. Comput. Chem. 21(6): 478-482 (2000)
1990 – 1999
- 1999
- [j3]Peter J. Winn, György G. Ferenczy, Christopher A. Reynolds:
Towards improved force fields: III. Polarization through modified atomic charges. J. Comput. Chem. 20(7): 704-712 (1999) - 1998
- [j2]György G. Ferenczy, Gábor I. Csonka, Gábor Náray-Szabó, János G. Ángyán:
Quantum mechanical/molecular mechanical self-consistent Madelung potential method for treatment of polar molecular crystals. J. Comput. Chem. 19(1): 38-50 (1998) - 1994
- [j1]Vincent Théry, Daniel Rinaldi, Jean-Louis Rivail, Bernard Maigret, György G. Ferenczy
Quantum Mechanical Computations on Very Large Molecular Systems: The Local Self-Consistent Field Method. J. Comput. Chem. 15(3): 269-282 (1994)
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