Edyta Dyguda-Kazimierowicz, Ph.D.

(71) 320 3200

Research profile

Development and validation of theoretical models of catalytic and inhibitory activity of enzymes.

Quantum chemical modeling of reaction pathways, especially with respect to the influence of enzyme environment.

In silico simulation of the mutations within the active site of enzymes.


  1. W. Jedwabny, A. Lodola, E. Dyguda-Kazimierowicz, Theoretical Model of EphA2-Ephrin A1 Inhibition, Molecules 23 (7), 1688 (2018) DOI
  2. C. Guarino, R. Grzywa, E. Dyguda-Kazimierowicz, 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, J.Med.Chem. 61 (5), 1858-1870 (2018) DOI
  3. W. Jedwabny, S. Kłossowski, T. Purohit, T. Cierpicki, J. Grembecka, E. Dyguda-Kazimierowicz, Theoretical models of inhibitory activity for inhibitors of protein-protein interactions: targeting menin-Mixed Lineage Leukemia with small molecules, MedChemComm (2017) DOI
  4. W. Jedwabny, J. Panecka, E. Dyguda-Kazimierowicz, R. Wade, W. A. Sokalski, Application of a simple quantum chemical approach to ligand fragment scoring for Trypanosoma brucei pteridine reductase 1 inhibition, Journal of Computer-Aided Molecular Design 31 (2017) DOI
  5. K. M. Langner, W. Beker, E. Dyguda-Kazimierowicz, W. A. Sokalski, Tracking molecular charge distribuion along reaction paths with atomic multipole moments, Struct.Chem. 27 (2), 429-438 (2016) DOI
  6. J. Pollock, D. Borkin, G. . Lund, T. Purohit, E. Dyguda-Kazimierowicz, J. Grembecka, T. Cierpicki, Rational Design of Orthogonal Multipolar Interactions with Fluorine in Protein-Ligand Complexes, J.Med.Chem. 58 7465-7474 (2015) DOI
  7. W. Giedroyć-Piasecka, E. Dyguda-Kazimierowicz, W. Beker, M. Mor, A. Lodola, W. A. Sokalski, Physical Nature of Fatty Acid Amide Hydrolase Interactions with Its Inhibitors: Testing a Simple Nonempirical Scoring Model, J.Phys.Chem. B 118 (51), 14727-14736 (2014) DOI
  8. E. Dyguda-Kazimierowicz, S. Roszak, W. A. Sokalski, Alkaline Hydrolysis of Organophosphorus Pesticides: the Dependence of the Reaction Mechanism on the Incoming Group Conformation., J.Phys.Chem.B 118 7277-7289 (2014) DOI
  9. W. Beker, K. M. Langner, E. Dyguda-Kazimierowicz, M. Feliks, W. A. Sokalski, Low cost prediction of relative stabilities of hydrogen bonded complexes from atomic multipole moments for overly short intermolecular distances, J.Comp.Chem. 34 (21), 1797-1799 (2013) DOI
  10. E. Chudyk, E. Dyguda-Kazimierowicz, K. M. Langner, W. A. Sokalski, A. Lodola, M. Mor, J. Sirirak, A. J. Mulholland, Non-Empirical Energetic Analysis of Reactivity and Covalent Inhibition of Fatty Acid Amide Hydrolase, J.Phys.Chem.B 117 (22), 6656-6666 (2013) DOI
  11. A. Lodola, L. Capoferri, S. Rivara, E. Chudyk, J. Sirirak, E. Dyguda-Kazimierowicz, W. A. Sokalski, M. Mileni, G. Tarzia, D. Piomelli, M. Mor, A. J. Mulholland, Understanding the role of carbamate reactivity in fatty acid amide hydrolase inhibition by QM/MM mechanistic modelling, Chem.Comm. 47 2517-2519 (2011) DOI
  12. P. Szarek, E. Dyguda-Kazimierowicz, A. Tachibana, W. A. Sokalski, The physical nature of intermolecular interactions within cAMP-dependent protein kinase active site: differential transition state stabilization in phosphoryl transfer reaction, J.Phys.Chem.B 112 (37), 11819-11826 (2008) DOI [pdf available upon request]
  13. E. Dyguda-Kazimierowicz, W. A. Sokalski, J. Leszczynski, Gas phase mechanisms of degradation of hazardous organophosphorus compounds: do they follow a common pattern of alkaline hydrolysis reaction as in phosphotriesterase? , J.Phys.Chem.B 112 (32), 9982-9991 (2008) DOI
  14. R. Grzywa, E. Dyguda-Kazimierowicz, M. Sienczyk, M. Feliks, W. A. Sokalski, J. Oleksyszyn, The Molecular Basis of Urokinase Inhibition: From the Nonempirical Analysis of Intermolecular Interactions to the Prediction of Binding Affinity, J.Mol.Model. 13 (6-7), 677-683 (2007) DOI [available on request]
  15. E. Dyguda-Kazimierowicz, W. A. Sokalski, Non-empirical study of phosphorylation reaction catalyzed by 4-methyl-5-beta-hydroxyethylthiazole kinase. Relevance of the theory of intermolecular interactions., J.Mol.Model. 13 (6-7), 839-849 (2007) DOI
  16. L. Berlicki, J. Grembecka, E. Dyguda-Kazimierowicz, P. Kafarski, W. A. Sokalski, From inhibitors of LAP to inhibitors of PAL: Lessons from molecular modeling and experimental interface, In: Molecular Materials with Specific Interactions: Modeling and Design, Vol. 4, Chapter 8, p. 365-398 Editor: W.A. Sokalski, Series: Challenges and Advances in Computational Chemistry and Physics, Springer 2007 [more]
  17. S. Grabowski, W. A. Sokalski, E. Dyguda-Kazimierowicz, J. Leszczynski, Quantitative Classification of Covalent and Noncovalent H-bonds, J.Phys.Chem.B 110 (13), 6444-6446 (2006) DOI [copy available on request]
  18. E. Dyguda-Kazimierowicz, J. Grembecka, W. A. Sokalski, J. Leszczynski, Origins of the activity of pal and lap enzyme inhibitors: toward ab initio binding affinity prediction, J. Am. Chem. Soc. 127 (6), 1658-1659 (2005) DOI [copy available on request]
  19. E. Dyguda-Kazimierowicz, B. Szefczyk, W. A. Sokalski, The mechanism of phosphoryl transfer reaction and the role of active site residues on the basis of ribokinase-like kinases, Int. J. Mol. Sci. 5 (4), 141-153 (2004)

Tematy prac dyplomowych i badawczych (Research topics for students)

  1. Analiza natury oddziaływań w centrum aktywnym enzymu jako narzędzie do przewidywania powinowactwa wiązania inhibitorów.
  2. Analiza natury oddziaływań w centrum aktywnym enzymu jako narzędzie do badania efektów katalitycznych.