Afiliacja:

Katedra i Zakład Chemii Fizycznej CMUMK / Department of Physical Chemistry, Collegium Medicum, Nicolaus Copernicus University

E-mail:

lp.km1721230001u.mc@1721230001satae1721230001b1721230001

www:

http://www.chemfiz.cm.umk.pl

Uprawiana tematyka naukowa i możliwe obszary współpracy interdyscyplinarnej:

Uprawiana tematyka: obliczenia ab initio, modelowanie molekularne ze szczególnym uwzględnieniem związków o znaczeniu biochemicznym, projektowanie leków, dokowanie lek-receptor, krystalografia leków, fullereny;
Zainteresowania: aromatyczność, solwatacja, zasady azotowe, aminokwasy, DNA, fullereny, PCA, DFT, PCM, QM / MM, DM, pola siłowe, Amber, Gaussian, projektowanie leków, QSPR, QSAR,dokowanie lek-receptor.
Obszary współpracy: chemia, biochemia, farmakologia, medycyna, matematyka

Research interests: aromaticity, solvation, nucleo-bases, amino acids, DNA, fullerenes, PCA,
HF, DFT, PCM, QM / MM, DM, force-field, ab initio, Amber, Gaussian, drug design, QSPR, QSAR, docking ligand-protein
Areas of cooperation: chemistry, biochemistry, pharmacology, medicine, mathematics

Najważniejsze publikacje:

1. P. Cysewski, B. Szefler, Environment influences on the aromatic character
of nucleobases and aminoacids., J Mol Model, 2010, 16:1709–1720.
2. P. Cysewski, B. Szefler, H. Szatyłowicz, T. M. Krygowski, An explicit solvent quantum chemistry study on the water environment influence on the interactions
of fluoride with phenol., New J Chem, 2009, 33:1–7.
3. P. Cysewski, B. Szefler, K. Kozłowska, Solvent impact on the aromaticity
of benzene analogues: implicit versus explicit solvent approach., J Mol Model,
2009, 15:731–738.
4. P. Cysewski, K. Kozłowska, B. Szefler, Accurate micro – and macro – gas phase basicities of hydroxyl radical modified pyrimidines estimated by advanced quantum chemistry methods., J Mol Model, 2009, 6: 711-722.
5. P. Cysewski, Ż. Czyżnikowska, B. Szefler, An ab initio post SCF study
on stacking interactions of 8-oxo-Guanine with four canonical DNA bases.,
Pol J Chem, 2003, 77: 1287-1300.
6. A. Jankowski, H. Lamparczyk, B. Szefler, E. Nartowicz, M. Woźnicki,
E. Sikorska, Ocena równoważności biologicznej praparatu Flutamid tabl. 250 mg
w porównaniu z odpowiednikiem leku badanego., Terapia i Leki 26/49,
1999, 1-2: 37-39.
7. (280) B. Szefler, M.V. Diudea, On molecular dynamics of the diamond D5
seeds, Struct. Chem., 2012, 23, 717–722. DOI 10.1007/s11224-011-9894-9.
8. (282) B. Szefler, M. Saheli, M. V. Diudea, Sumanene units in P-type surface networks, Acta Chim. Sloven., 2012, 59, 177-182.
9. (284) B. Szefler, O. Ponta, M. V. Diudea, Energetics of polybenzene multi tori, 2012 J. Molec. Struct. 2012, 1022, 89-93. DOI: 10.1016/j.molstruc.2012.04.08.
10. (297) M.V. Diudea, B. Szefler, Nanotube junctions and the genus of multi-tori, Phys. Chem. Chem. Phys.,2012,14,8111–8115 (DOI: 10.1039/c2cp40696a).
11. (283) Beata Szefler, Mircea V. Diudea, Polybenzene multitori, Central Eur. J. Chem., 2012, 10:6, 1779-1785, (DOI: 10.2478/s11532-012-0113-3 ).
12. (292) B. Szefler, M. V. Diudea, Modeling tetrapodal nanotube junctions, 2012, Computational Methods in Science and Technology 18(2), 111-115.
13. (299) M. V. Diudea, B. Szefler, Omega polynomial in polybenzene multi-tori, 2012, Iran. J. Math. Sci. Info., Vol. 7, No. 2 (2012), pp 75-8.
14. P .Cysewski, B. Szefler, The p-electron delocalization of phenol-fluoride system in explicit the solvent condition, 2012, Computational and Theoretical Chemistry 993: 97-105
15. I.A. Ionut, B. Tiperciuc, O. Oniga, B. Szefler, R. Maties, Correlating Study on Phisyco-Chemical and Biological Propertiesof Thiosemicarbazone and Thiadiazoline Derivatives, Studia Universitatis Babes-Bolyai Chemia (LVII) 2012,Month September Issue 3.
16. M. Saheli, M.M. Arani, B. Szefler, Omega Polynomial in Ast-Crystal Structure, Studia Universitatis Babes-Bolyai Chemia (LVII) 2012,Month September Issue 3.
17. F. Gholami-Nezhaad, B. Szefler, M. Stefu, Cluj, Omega and Related Polynomials in Tori T(4,4)R[c,n], Studia Universitatis Babes-Bolyai Chemia (LVII) 2012,Month September Issue 3.
18. B. Szefler, M.V. Diudea, Polybenzene Revisited, Acta Chim. Slov., 2012, 59, 795–802.
19. R. Maties, B. Szefler, I. Ionut, B. Tiperciuc, QSPR study on the chromatographic behaviour of a set of thiazole derivatives by auto-correlation analysis, Studia Universitatis Babes-Bolyai Chemia , 2013
20. R. Pop, M. Medeleanu, M.V. Diudea, B. Szefler and J. Cioslowski, Fullerenes patched by flowers. Cent. Eur. J. Chem., 2013, 11(4), 527-534
21. M.V. Diudea, B. Szefler, Strain in Platonic fullerenes, Struct Chem (Springer), DOI: 10.1007/s11224-013-0244-y, 2013
22. R. Pop, M. Medeleanu, M.V. Diudea, B. Szefler and J. Cioslowski, Fullerenes patched by flowers with octagonal core. Cent. Eur. J. Chem., CEJC-D-13-00171R1 2013.

CHAPTERS IN BOOKS:

23. B. Szefler, M. V. DIUDEA Energetics of Polybenzenes, in: M. V. Diudea, C. L. Nagy, Eds., Diamond D5 and Related Nanostructures, Springer, 2013
24. B. Szefler, Molecular Dynamics of D5 substructures, in: M. V. Diudea, C. L. Nagy, Eds., Diamond D5 and Related Nanostructures, Springer, 2013
25. M. Saheli, K. Nagy, , B. Szefler, V. Bucila, M. V. Diudea, P-type Networks and Their Topology, Diamond D5 and Related Nanostructures, Springer, 2013
26. M.V. Diudea, B. Szefler, Spanning fullerenes as units in crystal networks, in:
A.R. Ashrafi, F. Cataldo, A. Iranmanesh, O. Ori, Eds., Carbon materials: Chemistry and Physics, 7: Topological Modeling of Nanostructures and Extended Systems, Springer, Dordrecht, Heidelberg, New York, London, 2013, Chap. 8, pp.245-264.

O sobie:

Adiunkt w Katedrze i Zakładzie Chemii Fizycznej CMUMK Bydgoszcz, doktor nauk chemicznych, absolwent Wydziału Farmaceutycznego, diagnosta laboratoryjny, doświadczenie zawodowe z zakresu farmakologii i farmakokinetyki, diagnostyki oraz badań in silico (obliczenia ab initio HF DFT, modelowanie molekularne)

Doctor of Chemistry, laboratory diagnostician, adiunkt – researcher in CM UMK in Bydgoszcz, Department of Physical Chemistry, Poland. Graduate of the Medical Academy in Bydgoszcz, Faculty of Pharmacy. Degree: PhD in Chemical Sciences, University of Technology & Life Sciences Bydgoszcz, Poland. Experience in Microbiology, Hematology and Pharmacokinetics. Research interests: molecular modeling of aromatic systems, with particular emphasis on the importance of biochemical molecules, study on properties of fullerenes using HF, DFT methods and MD, docking ligand-protein, QSAR. Principal investigator – parameterization of force fields, molecular dynamics simulations of selected protein and ligand-protein systems, quantum-chemical study of small ligands, topological properties of molecules, topological indices as descriptors in QSAR.