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1

Physical Nature of Fatty Acid Amide Hydrolase Interactions with Its Inhibitors: Testing a Simple Nonempirical Scoring Model

Giedroyć-Piasecka, Wiktoria, Dyguda-Kazimierowicz, Edyta, Beker, Wiktor, Mor, Marco, Lodola, Alessio, Sokalski, W. Andrzej

Journal:

Journal of Physical Chemistry B

Année:

2014

Langue:

english

Fichier:

PDF, 889 KB

english, 2014

2

Non-empirical study of the phosphorylation reaction catalyzed by 4-methyl-5-β-hydroxyethylthiazole kinase: relevance of the theory of intermolecular interactions

Edyta Dyguda-Kazimierowicz, W. Andrzej Sokalski, Jerzy Leszczyński

Journal:

Journal of Molecular Modeling

Année:

2007

Langue:

english

Fichier:

PDF, 538 KB

english, 2007

3

The molecular basis of urokinase inhibition: from the nonempirical analysis of intermolecular interactions to the prediction of binding affinity

Renata Grzywa, Edyta Dyguda-Kazimierowicz, Marcin Sieńczyk, Mikołaj Feliks, W. Andrzej Sokalski, Józef Oleksyszyn

Journal:

Journal of Molecular Modeling

Année:

2007

Langue:

english

Fichier:

PDF, 399 KB

english, 2007

4

Nonempirical Energetic Analysis of Reactivity and Covalent Inhibition of Fatty Acid Amide Hydrolase

Chudyk, Ewa I., Dyguda-Kazimierowicz, Edyta, Langner, Karol M., Sokalski, W. Andrzej, Lodola, Alessio, Mor, Marco, Sirirak, Jitnapa, Mulholland, Adrian J.

Journal:

Journal of Physical Chemistry B

Année:

2013

Langue:

english

Fichier:

PDF, 1.59 MB

english, 2013

5

Low cost prediction of relative stabilities of hydrogen bonded complexes from atomic multipole moments for overly short intermolecular distances

Beker, Wiktor, Langner, Karol M., Dyguda-Kazimierowicz, Edyta, Feliks, Mikołaj, Sokalski, W. Andrzej

Journal:

Journal of Computational Chemistry

Année:

2013

Langue:

english

Fichier:

PDF, 249 KB

english, 2013

6

Alkaline Hydrolysis of Organophosphorus Pesticides: The Dependence of the Reaction Mechanism on the Incoming Group Conformation

Dyguda-Kazimierowicz, Edyta, Roszak, Szczepan, Sokalski, W. Andrzej

Journal:

Journal of Physical Chemistry B

Année:

2014

Langue:

english

Fichier:

PDF, 2.61 MB

english, 2014

7

Gas-Phase Mechanisms of Degradation of Hazardous Organophosphorus Compounds: Do They Follow a Common Pattern of Alkaline Hydrolysis Reaction As in Phosphotriesterase?

Dyguda-Kazimierowicz, Edyta, Sokalski, W. Andrzej, Leszczynski, Jerzy

Journal:

Journal of Physical Chemistry B

Année:

2008

Langue:

english

Fichier:

PDF, 1.42 MB

english, 2008

8

Physical Nature of Intermolecular Interactions within cAMP-Dependent Protein Kinase Active Site: Differential Transition State Stabilization in Phosphoryl Transfer Reaction

Szarek, Pawel, Dyguda-Kazimierowicz, Edyta, Tachibana, Akitomo, Sokalski, W. Andrzej

Journal:

Journal of Physical Chemistry B

Année:

2008

Langue:

english

Fichier:

PDF, 2.65 MB

english, 2008

9

Understanding the role of carbamate reactivity in fatty acid amide hydrolase inhibition by QM/MM mechanistic modelling

Lodola, Alessio, Capoferri, Luigi, Rivara, Silvia, Chudyk, Ewa, Sirirak, Jitnapa, Dyguda-Kazimierowicz, Edyta, Andrzej Sokalski, W., Mileni, Mauro, Tarzia, Giorgio, Piomelli, Daniele, Mor, Marco, Mulh

Journal:

Chemical Communications

Année:

2011

Langue:

english

Fichier:

PDF, 1.41 MB

english, 2011

10

Rational design of orthogonal multipolar interactions with fluorine in protein-ligand complexes

Pollock, Jonathan Wesley, Borkin, Dmitry, Lund, George, Purohit, Trupta, Dyguda-Kazimierowicz, Edyta, Grembecka, Jolanta, Cierpicki, Tomasz

Journal:

Journal of Medicinal Chemistry

Année:

2015

Langue:

english

Fichier:

PDF, 1.36 MB

english, 2015

11

Tracking molecular charge distribution along reaction paths with atomic multipole moments

Langner, Karol M., Beker, Wiktor L., Dyguda-Kazimierowicz, Edyta, Sokalski, W. Andrzej

Journal:

Structural Chemistry

Année:

2016

Langue:

english

Fichier:

PDF, 3.20 MB

english, 2016

12

Application of a simple quantum chemical approach to ligand fragment scoring for Trypanosoma brucei pteridine reductase 1 inhibition

Jedwabny, Wiktoria, Panecka-Hofman, Joanna, Dyguda-Kazimierowicz, Edyta, Wade, Rebecca C., Sokalski, W. Andrzej

Journal:

Journal of Computer-Aided Molecular Design

Année:

2017

Langue:

english

Fichier:

PDF, 2.45 MB

english, 2017

13

Theoretical models of inhibitory activity for inhibitors of protein-protein interactions: targeting menin-Mixed Lineage Leukemia with small molecules

Jedwabny, Wiktoria, Klossowski, Szymon, Purohit, Trupta, Cierpicki, Tomasz, Grembecka, Jolanta, Dyguda-Kazimierowicz, Edyta

Journal:

Année:

2017

Langue:

english

Fichier:

PDF, 9.54 MB

english, 2017

14

Exploiting the S4-S5 specificity of human neutrophil proteinase 3 to improve the potency of peptidyl di(chlorophenyl)-phosphonate ester inhibitors: a kinetic and molecular modeling analysis

Guarino, Carla, Gruba, Natalia, Grzywa, Renata, Dyguda-Kazimierowicz, Edyta, Hamon, Yveline, Legowska, Monika, Skoreński, Marcin, Dallet-Choisy, Sandrine, Marchand-Adam, Sylvain, Kellenberger, Christi

Journal:

Journal of Medicinal Chemistry

Année:

2018

Langue:

english

Fichier:

PDF, 1.31 MB

english, 2018

15

Theoretical Model of EphA2-Ephrin A1 Inhibition

Jedwabny, Wiktoria, Lodola, Alessio, Dyguda-Kazimierowicz, Edyta

Journal:

Année:

2018

Langue:

english

Fichier:

PDF, 769 KB

english, 2018

16

Validation of approximate nonempirical scoring model for menin-mixed lineage leukemia inhibitors

Jedwabny, Wiktoria, Cierpicki, Tomasz, Grembecka, Jolanta, Dyguda-Kazimierowicz, Edyta

Journal:

Theoretica Chimica Acta

Année:

2018

Langue:

english

Fichier:

PDF, 1.39 MB

english, 2018

17

Revisiting the halogen bonding between phosphodiesterase type 5 and its inhibitors

Jedwabny, Wiktoria, Dyguda-Kazimierowicz, Edyta

Journal:

Journal of Molecular Modeling

Année:

2019

Fichier:

PDF, 1.27 MB

2019

18

Synthesis, structural characterization, docking simulation and in vitro antiproliferative activity of the new gold(III) complex with 2-pyridineethanol

Malik, Magdalena, BieÅko, Dariusz C., Komarnicka, Urszula K., KyzioÅ, Agnieszka, DryÅ, Magdalena, Åwitlicka, Anna, Dyguda-Kazimierowicz, Edyta, Jedwabny, Wiktoria

Journal:

Journal of Inorganic Biochemistry

Année:

2020

Fichier:

PDF, 303 KB

2020