György G. Ferenczy - researchr alias

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Viewing Publication 1 - 19 from 19

2021

WIDOCK: a reactive docking protocol for virtual screening of covalent inhibitorsAndrea Scarpino, László Petri, Damijan Knez, Tímea Imre, Péter Ábrányi-Balogh, György G. Ferenczy, Stanislav Gobec, György M. Keserü. jcamd, 35(2):223-244, 2021. [doi]

2020

Affinity and Selectivity Assessment of Covalent Inhibitors by Free Energy CalculationsLevente M. Mihalovits, György G. Ferenczy, György M. Keserü. jcisd, 60(12):6579-6594, 2020. [doi]

2019

Catalytic Mechanism and Covalent Inhibition of UDP-N-Acetylglucosamine Enolpyruvyl Transferase (MurA): Implications to the Design of Novel AntibacterialsLevente M. Mihalovits, György G. Ferenczy, György M. Keserü. jcisd, 59(12):5161-5173, 2019. [doi]

The role of water and protein flexibility in the structure-based virtual screening of allosteric GPCR modulators: an mGlu5 receptor case studyZoltán Orgován, György G. Ferenczy, György M. Keserü. jcamd, 33(9):787-797, 2019. [doi]

2018

Validation of tautomeric and protomeric binding modes by free energy calculations. A case study for the structure based optimization of d-amino acid oxidase inhibitorsZoltán Orgován, György G. Ferenczy, Thomas Steinbrecher, Bence Szilágyi, Dávid Bajusz, György M. Keserü. jcamd, 32(2):331-345, 2018. [doi]

Comparative Evaluation of Covalent Docking ToolsAndrea Scarpino, György G. Ferenczy, György M. Keserü. jcisd, 58(7):1441-1458, 2018. [doi]

2016

Discovery of Subtype Selective Janus Kinase (JAK) Inhibitors by Structure-Based Virtual ScreeningDávid Bajusz, György G. Ferenczy, György M. Keserü. jcisd, 56(1):234-247, 2016. [doi]

Structure-Based Consensus Scoring Scheme for Selecting Class A Aminergic GPCR FragmentsÁdám A. Kelemen, Robert Kiss, György G. Ferenczy, László Kovács, Beáta Flachner, Zsolt Lorincz, György M. Keserü. jcisd, 56(2):412-422, 2016. [doi]

2015

A desirability function-based scoring scheme for selecting fragment-like class A aminergic GPCR ligandsÁdám A. Kelemen, György G. Ferenczy, György M. Keserü. jcamd, 29(1):59-66, 2015. [doi]

Erratum to: A desirability function-based scoring scheme for selecting fragment-like class A aminergic GPCR ligandsÁdám A. Kelemen, György G. Ferenczy, György M. Keserü. jcamd, 29(1):67, 2015. [doi]

2013

Calculation of wave-functions with frozen orbitals in mixed quantum mechanics/molecular mechanics methods. Part I. Application of the Huzinaga equationGyörgy G. Ferenczy. jcc, 34(10):854-861, 2013. [doi]

Calculation of wave-functions with frozen orbitals in mixed quantum mechanics/molecular mechanics methods. II. Application of the local basis equationGyörgy G. Ferenczy. jcc, 34(10):862-869, 2013. [doi]

2012

Thermodynamics of Fragment BindingGyörgy G. Ferenczy, György M. Keserü. jcisd, 52(4):1039-1045, 2012. [doi]

2010

Enthalpic Efficiency of Ligand BindingGyörgy G. Ferenczy, György M. Keserü. jcisd, 50(9):1536-1541, 2010. [doi]

2001

Intra- and intermolecular interactions in crystals of polar molecules. A study by the mixed quantum mechanical/molecular mechanical SCMP-NDDO methodGyörgy G. Ferenczy, János G. Ángyán. jcc, 22(14):1679-1690, 2001. [doi]

2000

Fully polarizable QM/MM calculations: An application to the nonbonded iodine-oxygen interaction in dimethyl-2-iodobenzoylphosphonateStuart R. Gooding, Peter J. Winn, Richard I. Maurer, György G. Ferenczy, John R. Miller, Jayne E. Harris, D. Vaughan Griffiths, Christopher A. Reynolds. jcc, 21(6):478-482, 2000. [doi]

1999

Towards improved force fields: III. Polarization through modified atomic chargesPeter J. Winn, György G. Ferenczy, Christopher A. Reynolds. jcc, 20(7):704-712, 1999. [doi]

1998

Quantum mechanical/molecular mechanical self-consistent Madelung potential method for treatment of polar molecular crystalsGyörgy G. Ferenczy, Gábor I. Csonka, Gábor Náray-Szabó, János G. Ángyán. jcc, 19(1):38-50, 1998. [doi]

1994

Quantum Mechanical Computations on Very Large Molecular Systems: The Local Self-Consistent Field MethodVincent Théry, Daniel Rinaldi, Jean-Louis Rivail, Bernard Maigret, György G. Ferenczy. jcc, 15(3):269-282, 1994.

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