Email: edyta.dyguda@pwr.edu.pl

Unit: Faculty of Chemistry » Department of Advanced Materials

ul. M. Smoluchowskiego 23, 50-372 Wrocław
building A-3, room 405
phone +48 71 320 3200

Office hours

• Wednesday 9.00-11.00
• Thursday 13.00-15.00

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Research fields

• 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.

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Recent papers

2017

• Jedwabny W., Kłossowski S., Purohit T., Cierpicki T., Grembecka J., Dyguda-Kazimierowicz E., Theoretical models of inhibitory activity for inhibitors of protein-protein interactions: targeting menin-Mixed Lineage Leukemia with small molecules, MedChemComm 8, 2216-2227 (2017) DOI: 10.1039/C7MD00170C

2015

• Pollock J., Borkin D., Lund G., Purohit T., Dyguda-Kazimierowicz E., Grembecka J., Cierpicki T., Rational Design of Orthogonal Multipolar Interactions with Fluorine in Protein-Ligand Complexes, J.Med.Chem. 58, 7465-7474 (2015) DOI: 10.1021/acs.jmedchem.5b00975

2014

• Dyguda-Kazimierowicz E., Roszak S., Sokalski W.A., 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: 10.1021/jp503382j

2008

• Szarek P., Dyguda-Kazimierowicz E., Tachibana A., Sokalski W.A., 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, 11819-11826 (2008) DOI: 10.1021/jp8040633

2005

• Dyguda-Kazimierowicz E., Grembecka J., Sokalski W.A., Leszczynski J., Origins of the activity of pal and lap enzyme inhibitors: toward ab initio binding affinity prediction, J. Am. Chem. Soc. 127, 1658-1659 (2005) DOI: 10.1021/ja042691v

Papers in DONA database