Agnieszka Dybala-Defratyka


email: agnieszka.dybala-defratyka(at)
phone: +48 42 631 3198
office: Room 125, Faculty of Chemistry,
Zeromskiego 116

Research Interests:
  • theoretical modeling of reactions mechanisms
  • dehalogenation reactions
  • theory of isotope effects
  • application of isotope effects to studies of mechanisms of biochemical reactions and their chemical models



D.Sc. 2014 (habilitation): chemistry, Faculty of Chemistry, Lodz University of Technology, Poland: Dehalogenation: from model reactions to real environmental systems

Ph.D. 2003 (with honors): chemistry, Department of Chemistry,Technical University of Lodz, Poland Hydrogen kinetic isotope effects in reaction catalyzed by methylmalonyl-CoA mutase; supervisor: prof. P. Paneth

M.Sc. 1997: chemistry, Department of Chemistry, Technical University of Lodz, Poland
Studies on gels formation upon the radiation in the aqueous solution of synthetic polymers; advisor:  prof. J.M. Rosiak

Professional Experience:

2016-present associate professor, Lodz University of Technology, Faculty of Chemistry, Poland

2011-2012     Visiting scholar, University of Minnesota, Department of Chemistry, Minneapolis, MN, USA (Fulbright Senior Advanced Research Grant), host: prof. Christopher J. Cramer

2011-2018     vice-director of the Institute of Applied Radiation Chemistry

2009-2016     assistant professor, Lodz University of Technology, Faculty of Chemistry, Poland

2003-2009     chemist, Technical University of Lodz, Department of Chemistry, Poland

2008-2009     publishing manager, Versita

2003-2008     managing editor, Central European Journal of Chemistry, Versita

2002             University of Minnesota, Department of Chemistry, Minneapolis, MN, USA (visiting collaborator), host: prof. Donald G. Truhlar

2000            Universitat Jaume I, Castellon, Spain (short-term training), host: prof. Vicente Moliner

1998-1999    University of Nebraska-Lincoln, Department of Biochemistry, Lincoln, NE, USA (visiting research associate), host: prof. Ruma Banerjee

Research grants/fellowships:

  • National Science Center (NCN) Poland, SONATA-BIS (2015-2020), Revisiting the approaches for isotope effects prediction in condensed phase, principal investigator
  • FP7-ITN, CSI: Environment (2010-2015), Theoretical modeling of environmentally important biotic and abiotic dehalogenation processes. In particular modelling of dehalogenations catalyzed by LinA, project responsible, PhD programme 10

  • FP7 THEME 6 Environment, isoSoil (2009-2012),, Contaminant-specific isotope analyses as sharp environmental-forensics tools for site characterization, monitoring and source apportionment of pollutants in soil, participant

  • State Committee for Scientific Research, Poland 3 T09B 007 29 (2005-9), Study on enzymatic degradation of halogenated phenols with the use of chlorine isotope effects and molecular modeling, principal investigator

  • Foundation for Polish Science, conference grant, 2003

  • State Committee for Scientific Research, Poland 3 T09A 030 25 (2003-6), Study on enzymatic dehalogenation with the use of chlorine isotope effects, participant

  • State Committee for Scientific Research, Poland 3 T09A 070 19 (2000-2), Hydrogen isotope effects on reaction catalyzed by methylmalonyl-CoA mutase, main participant

Honors and Awards:

2011-2012: Fulbright Senior Scholarship, Polish-American Fulbright Commission

2011: Vice-chair and a member of the scientific advisory board of Isotopes 2011 - an international conferences held in France in June, 2011

2010-2011: appointment to the advisory board for preparing evaluation criteria for scientific journals by the Minister of Science and Higher Education, Poland

2009: nomination for co-chairing biennial an international conference “Isotopes” in 2013 – a European series alternating with Gordon Research Conference: Isotopes in Biological & Chemical Science

2008: Dean of Technical University of Lodz: Team Award for Scientific Achievements

2007: Dean of Technical University of Lodz: Team Award for Scientific Achievements

Selected publications:

  1. A. Grzybkowska, D.J. Jedrzejczyk, M. Rostkowski, A. Chworos, A. Dybala-Defratyka, RNA Model Evaluation Based on MD Simulation of Four tRNA Analogs, RSC Adv. 6 2016 101788, DOI: 10.1039/C6RA14933B
  2. R.N. Manna, K. Zinovjev, I. Tunon, and A. Dybala-Defratyka, Dehydrochlorination of Hexachlorocyclohexanes Catalyzed by the LinA Dehydrohalogenase. A QM/MM Study, J. Phys. Chem. B, 119 2015 15100, DOI: 10.1021/acs.jpcb.5b07538
  3. R. N. Manna and A. Dybala-Defratyka, A computational study of the dechlorination of β-hexachlorocyclohexane (β-HCH) catalyzed by the haloalkane dehalogenase LinB, Arch. Biochem. Biophys. 562 2014 43, DOI: 10.1016/
  4. A. Grzybkowska, R. Kaminski, and A. Dybala-Defratyka, Theoretical predictions of isotope effects versus their experimental values on an example of uncatalyzed hydrolysis of atrazine, Phys. Chem. Chem. Phys., 16 2014 15164, DOI: 10.1039/C4CP00914B
  5. L. Szatkowski, A. Dybala-Defratyka, C. Batarseh, J. Blum, L. Halicz and F. Gelman, Bromine kinetic isotope effects: insight into Grignard reagent formation, New J. Chem., 37 2013 2241, DOI: 10.1039/C3NJ00197K
  6. L. Szatkowski, M.K. Thompson, R. Kaminski, S. Franzen, A. Dybala-Defratyka, Oxidative dechlorination of halogenated phenols catalyzed by two distinct enzymes: horseradish peroxidase and dehaloperoxidase, Arch. Biochem. Biophys. 505 2011 22
  7. A. Dybala-Defratyka, P. Paneth, D.G. Truhlar, Quantum Catalysis in Enzymes  in Quantum Tunneling in Enzyme Catalyzed Reactions, edited by N. Scrutton and R. Allemann (RSC Publishing, Cambridge, UK) 2009
  8. A. Dybala-Defratyka, L. Szatkowski, R. Kaminski, M. Wujec, A. Siwek, P. Paneth, Kinetic isotope effects on dehalogenation at an aromatic carbon,  Environ. Sci. Technol. 42 2008 7744
  9. A. Dybala-Defratyka, P. Paneth, R. Banerjee, D.G. Truhlar, Coupling of hydrogenic tunneling to active-site motion in the hydrogen radical transfer catalyzed by a coenzyme B12-dependent mutase, Proc. Natl. Acad. Sci. USA, 104 2007 10779
  10. A. Dybala-Defratyka, M. Rostkowski, O. Matsson, K.C. Westaway, P. Paneth, A New Interpretation of Chlorine Leaving Group Kinetic Isotope Effects; A Theoretical Approach, J. Org. Chem. 69 2004 4900


English in Chemistry and Technology
Molecular Modeling of Biomolecules
Information Technology
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