Polish-Swiss Research Programme

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(2011-2016)

Novel stable isotope-based approaches for assessing the biodegradation of soil and groundwater contaminants

Collaboration with dr. Thomas Hofstetter from EAWAG/ETH

Short Project Movie

Articles:

S. Pati, H.-P. E. Kohler, A. Pabis, P. Paneth, R. Parales, and T.B. Hofstetter, Substrate and Enzyme Specificity of the Kinetic Isotope Effects Associated with the Dioxygenation of Nitroaromatic Contaminants, Environ. Sci. Technol., 50 (2016) 6708, DOI: 10.1021/acs.est.5b05084

I. Geronimo and P. Paneth, A DFT and ONIOM study of C–H hydroxylation catalyzed by nitrobenzene 1,2-dioxygenase, Phys. Chem. Chem. Phys., 13 (2014) 13889, DOI: 10.1039/C4CP01030B

S.G. Pati, H.-P.E. Kohler, J. Bolotin, R.E. Parales, T.B. Hofstetter, Isotope Effects of Enzymatic Dioxygenation of Nitrobenzene and 2-Nitrotoluene by Nitrobenzene Dioxygenase. Environ. Sci. Technol. 48 (2014) 10750, DOI: 10.1021/es5028844

A. Pabis, I. Geronimo, D.M. York, and P. Paneth, Molecular dynamics simulation of nitrobenzene dioxygenase using AMBER force field, J. Chem. Theory Comput. 10 (2014) 2246, DOI: 10.1021/ct500205z

A. Pabis, I. Geronimo, P. Paneth, A DFT Study of the Cis-dihydroxylation of Nitroaromatic Compounds Catalyzed by Nitrobenzene Dioxygenase, J. Phys. Chem. B, 118 (2014) 3245, DOI: 10.1021/jp4076299

P. Adamczyk, R.S. Wijker, T.B. Hofstetter and P. Paneth, A DFT study of permanganate oxidation of toluene and its ortho-nitroderivatives, J. Mol. Model. 20 (2014) 2091, DOI: 10.1007/s00894-014-2091-1

R.S. Wijker, P. Adamczyk, J. Bolotin, P. Paneth, and T.B. Hofstetter, Isotopic analysis of oxidative pollutant degradation pathways exhibiting large H isotope fractionation, Environ. Sci. Technol., 47 (2013) 13459, DOI: 10.1021/es403597v

S.G. Pati, K. Shin, M. Skarpeli-Liati, J. Bolotin, S.N. Eustis, J.C. Spain, T.B. Hofstetter, Carbon and nitrogen isotope effects associated with the dioxygenation of aniline and diphenylamine. Environ. Sci. Technol. 46 (2012) 11844, DOI: 10.1021/es303043t

T. Hofstetter, Understanding Micropollutant Degradation

 

Presentations:

Compound-specific isotope analysis of dioxygenation products by LC-IRMS (liquid chromatography - isotope ratio mass spectrometry)
presented at International Mass Spectrometry Conference (IMSC) 2014, 24-29.08.2014, Geneva, Switzerland

To B3LYP or not to B3LYP?
presented at Modeling and Design of Molecular Materials (MDMM) 2014, 29.06-3.07,2014, Kudowa-Zdrój, Poland

Theoretical study of the cis-dihydroxyla&on of nitrobenzene catalyzed by Nitrobenzene Dioxygenase
presented at Promoting Female Excellence in Theoretical and Computational Chemistry II, 13-16.06.2014, Oslo, Norwegia

Kinetic Isotope Effects of Dioxygenation Reactions: A Proxy for Tracking Biodegradation of (Nitro)aromatic Contaminants?
presented at Gordon Research Seminar (GRS) on Environmental Science Water, 21-22.06.2014, Plymouth NH, USA

Exploring the Catalytc Mechanism of Nitrobenzene Dioxygenase
presented at Enzyme mechanisms by biological systems EMBO Conference, 1-4.06.2014, Manchester, UK

Compound-Specific Isotope Analysis of Nitroaromatic Contaminant Transformations by Nitroarene Dioxygenases
presented at European Geosciences Union General Assembly 2014, 27.4-2.05.2014, Vienna, Austria

Kinetyczne efekty izotopowe w abiotycznej degradacji oksydacyjnej nitroaromatycznych związków zanieczyszczających środowisko naturalne
presented at XVII Mikrosympozjum Kinetyczne metody badania mechanizmów reakcji w roztworach, 2013, Poznan, Poland

Theoretical Evaluation of Isotopic Fractionation Factors in Oxidation Reactions of Aromatic Pollutants
presented at Isotopes 2013 Conference,16-21.06.2013, Sopot, Poland

Theoretical Determination of the Kinetic Isotope Effects for the Oxidative Degradation of Nitrobenzene Catalyzed by Nitrobenzene Dioxygenase
presented at Isotopes 2013 Conference, 16-21.06.2013, Sopot, Poland

Theoretical Evaluation of Isotopic Fractionation Factors in Oxidation Reactions of Aromatic Pollutants
presented at Isotopes 2013 Conference, 16-21.06.2013, Sopot, Poland

Derivation of 2H- and 13C-kinetic isotope effects associated with the oxidation of substituted toluenes by permanganate
presented at Isotopes 2013 Conference, 16-21.06.2013, Sopot, Poland

Theoretical Study of the Cis-dihydroxylation of Nitroaromatic Compounds Catalyzed by Nitrobenzene Dioxygenase
presented at 14th European Summer School in Quantum Chemistry 2013, 8-21.09.2013, Sicily, Italy

TEORETYCZNE BADANIA MECHANIZMU UTLENIANIA NITROBENZENU PRZEZ DIOKSYGENAZĘ NITROBENZENOWĄ
presented at I Łódzkie Sympozjum Doktorantów Chemii, 18-19.04.2013, Łódź, Poland

 

Working Groups Meeting during the Isotopes 2015 Conference, 21-26.06.2015, Jerusalem, Israel

 

Working Groups Meeting during the Isotopes 2013 Conference, 16-21.06.2013, Sopot, Poland