Dyguda-Kazimierowicz E - Search Results

1

Theoretical models of inhibitory activity for inhibitors of protein-protein interactions: targeting menin-mixed lineage leukemia with small molecules.

Jedwabny W, Kłossowski S, Purohit T, Cierpicki T, Grembecka J, Dyguda-Kazimierowicz E. Jedwabny W, et al. Among authors: dyguda kazimierowicz e. Medchemcomm. 2017 Dec 1;8(12):2216-2227. doi: 10.1039/c7md00170c. Epub 2017 Sep 12. Medchemcomm. 2017. PMID: 29456828 Free PMC article.

2

Rational Design of Orthogonal Multipolar Interactions with Fluorine in Protein-Ligand Complexes.

Pollock J, Borkin D, Lund G, Purohit T, Dyguda-Kazimierowicz E, Grembecka J, Cierpicki T. Pollock J, et al. Among authors: dyguda kazimierowicz e. J Med Chem. 2015 Sep 24;58(18):7465-74. doi: 10.1021/acs.jmedchem.5b00975. Epub 2015 Sep 6. J Med Chem. 2015. PMID: 26288158 Free PMC article.

3

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

Jedwabny W, Panecka-Hofman J, Dyguda-Kazimierowicz E, Wade RC, Sokalski WA. Jedwabny W, et al. Among authors: dyguda kazimierowicz e. J Comput Aided Mol Des. 2017 Aug;31(8):715-728. doi: 10.1007/s10822-017-0035-4. Epub 2017 Jul 7. J Comput Aided Mol Des. 2017. PMID: 28688090 Free PMC article.

4

Theoretical Model of EphA2-Ephrin A1 Inhibition.

Jedwabny W, Lodola A, Dyguda-Kazimierowicz E. Jedwabny W, et al. Among authors: dyguda kazimierowicz e. Molecules. 2018 Jul 11;23(7):1688. doi: 10.3390/molecules23071688. Molecules. 2018. PMID: 29997324 Free PMC article.

5

Revisiting the halogen bonding between phosphodiesterase type 5 and its inhibitors.

Jedwabny W, Dyguda-Kazimierowicz E. Jedwabny W, et al. Among authors: dyguda kazimierowicz e. J Mol Model. 2019 Jan 7;25(2):29. doi: 10.1007/s00894-018-3897-z. J Mol Model. 2019. PMID: 30613843 Free PMC article.

6

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

Malik M, Bieńko DC, Komarnicka UK, Kyzioł A, Dryś M, Świtlicka A, Dyguda-Kazimierowicz E, Jedwabny W. Malik M, et al. Among authors: dyguda kazimierowicz e. J Inorg Biochem. 2021 Feb;215:111311. doi: 10.1016/j.jinorgbio.2020.111311. Epub 2020 Nov 18. J Inorg Biochem. 2021. PMID: 33246642

7

Extension of an Atom-Atom Dispersion Function to Halogen Bonds and Its Use for Rational Design of Drugs and Biocatalysts.

Jedwabny W, Dyguda-Kazimierowicz E, Pernal K, Szalewicz K, Patkowski K. Jedwabny W, et al. Among authors: dyguda kazimierowicz e. J Phys Chem A. 2021 Mar 4;125(8):1787-1799. doi: 10.1021/acs.jpca.0c11347. Epub 2021 Feb 23. J Phys Chem A. 2021. PMID: 33620223 Free PMC article.

8

Organophosphate Hydrolysis by a Designed Metalloenzyme: Impact of Mutations Explained.

Dyguda-Kazimierowicz E, Jedwabny W. Dyguda-Kazimierowicz E, et al. J Phys Chem B. 2024 Dec 19;128(50):12456-12470. doi: 10.1021/acs.jpcb.4c06809. Epub 2024 Dec 9. J Phys Chem B. 2024. PMID: 39648809

9

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

Grzywa R, Dyguda-Kazimierowicz E, Sieńczyk M, Feliks M, Sokalski WA, Oleksyszyn J. Grzywa R, et al. J Mol Model. 2007 Jul;13(6-7):677-83. doi: 10.1007/s00894-007-0193-8. Epub 2007 Mar 20. J Mol Model. 2007. PMID: 17587094

10

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

Beker W, Langner KM, Dyguda-Kazimierowicz E, Feliks M, Sokalski WA. Beker W, et al. J Comput Chem. 2013 Aug 5;34(21):1797-9. doi: 10.1002/jcc.23326. Epub 2013 May 21. J Comput Chem. 2013. PMID: 23696072

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