2022
S. Żaczek and A. Dybala-Defratyka, Unravelling interactions between active site residues and DMAP in the initial steps of prenylated flavin mononucleotide biosynthesis catalyzed by PaUbiX, BBA-Gen Subjects 2022, DOI: 10.1016/j.bbagen.2022.130247
A. Madej, E. Forma, M. Golberg, R. Kamiński, P. Paneth, J. Kobos, W. Różański, M. Lipińcki, 13C Natural Isotope Abundance in Urothelium as a New Marker in the Follow-Up of Patients with Bladder Cancer, Cancers 14 (2022) 2423, DOI: 10.3390/cancers14102423
M. Pokora, A. Paneth, P. Paneth, Unprecedently large 37Cl/35Cl equilibrium isotopic fractionation on nano-confnement of chloride anion, Sci. Rep. 12 (2022) 1768, DOI: 10.1038/s41598-022-05629-6
2021
M. Rostkowski, H. Schurner, A. Sowińska, L. Vasquez, M. Przydacz, M. Elsner, A. Dybala-Defratyka, Isotope Effects on the Vaporization of Organic Compounds from an Aqueous Solution – Insight from Experiment and Computations, J. Phys. Chem. B, 125 (2021) 13868, DOI: 10.1021/acs.jpcb.1c05574
L. Chai, H. Zhang, R. Song, H. Yang, H. Yu, P. Paneth, K.P. Kepp, M, Akamatsu, and L. Ji, Precision Biotransformation of Emerging Pollutants by Human Cytochrome P450 Using Computational–Experimental Synergy: A Case Study of Tris(1,3-dichloro-2-propyl) Phosphate, Environ. Sci. Technol. 55 (2021) 14037, DOI: 10.1021/acs.est.1c03036
M. Rola, J. Krassowski, J. Górska, A. Grobelna, W. Płonka, A. Paneth, P. Paneth, Machine learning augmented docking studies of aminothioureas at the SARS-CoV-2-ACE2 interface, PLOS One 16(9) (2021) e0256834, DOI:10.1371/journal.pone.0256834
M. Fandzioch, T. Jędrzejewski, L. Dobrzańska, G.M. Esteban-Parra, J. Wiśniewska, A. Paneth, P. Paneth, J. Sitkowski, New organometallic ruthenium(ii) complexes with purine analogs – a wide perspective on their biological application, Dalton Trans. 2021, DOI: 10.1039/D0DT03974H
A. Kowalczyk, A. Paneth, D. Trojanowski, P. Paneth, J. Zakrzewska-Czerwińska, P. Stączek, Thiosemicarbazide Derivatives Decrease the ATPase Activity of Staphylococcus aureus Topoisomerase IV, Inhibit Mycobacterial Growth, and Affect Replication in Mycobacterium smegmatis, Int. J. Mol. Sci. 22 (2021) 3881, DOI: 10.3390/ijms22083881
A. Paneth, P. Paneth, Isotopic Consequences of Host-Guest Interactions; Noncovalent Chlorine Isotope Effects, J. Phys. Chem. B 125 (2021) 1874, DOI: 10.1021/acs.jpcb.0c10691
M. Julien, M. Liegeois, P. Hohener, P. Paneth and G. Remaud, Intramolecular non-covalent isotope effects at natural abundance associated with the migration of paracetamol in solid matrices during liquid chromatography, J. Chromat. A 1639 (2021) 461932, DOI: 10.1016/j.chroma.2021.461932
U. Kosikowska, M. Wujec, N. Trotsko, W. Plonka, P. Paneth, and A. Paneth, Antibacterial Activity of Fluorobenzoylthiosemicarbazides and Their Cyclic Analogues with 1,2,4‐Triazole Scaffold, Molecules 21 (2021) 170, DOI: 10.3390/molecules26010170
P. Paneth and A. Dybala-Defratyka, Isotope Effects as Analytical Probes: Applications of Computational Theory in Theoretical and Computational Chemistry Series No. 20, Computational Techniques for Analytical Chemistry and Bioanalysis, Eds: P. B. Wilson and M. Grootveld, Royal Society of Chemistry 2021, DOI: 10.1039/9781788015882
2020
K. Bogusiak, A. Puch, R. Mostowski, M. Kozakiewicz, P. Paneth, and J. Kobos, Characteristic of Oral Squamous Cell Carcinoma Tissues Using Isotope Ratio Mass Spectrometry, J. Clin. Med. 9 (2020) 3760, DOI: 10.3390/jcm9113760
A. Sowińska, L. Vasquez, S. Żaczek, R. N. Manna, I. Tuñón, and A. Dybala-Defratyka, Seeking the Source of Catalytic Efficiency of Lindane Dehydrochlorinase, LinA, J. Phys. Chem. B 124 (2020) 10353, DOI: 10.1021/acs.jpcb.0c08976
W. Plonka, A. Paneth, P. Paneth, Docking and QSAR of Aminothioureas at the SARS-CoV-2 S-Protein–Human ACE2 Receptor Interface, Molecules 25 (2020) 4645, DOI: 10.3390/molecules25204645
K. Klajman, A. Dybala-Defratyka, P. Paneth, Computational investigations of position-specific vapor pressure isotope effects in ethanol toward more powerful isotope models for food forensics, ACS Omega 5 (2020) 18499, DOI: 10.1021/acsomega.0c02446
N. Kwiatos, M. Jedrzejczak-Krzepkowska, A. Krzeminska, A. Dalvari, P. Paneth, S. Bielecki, Evolved Fusarium oxysporum laccase expressed in Saccharomyces cerevisiae, Sci Rep. 10 (2020) 3244, DOI: 10.1038/s41598-020-60204-1
C. Lihl, B. Heckel, A. Grzybkowska, A. Dybala-Defratyka, V. Ponsin, C. Torrento, D. Hunkeler, and M. Elsner, Compound-Specific Chlorine Isotope Fractionation in Biodegradation of Atrazine, Environ. Sci.: Processes Impacts, 22 (2020) 792, DOI: 10.1039/C9EM00503J
S. Skibiszewska, S. Żaczek, A. Dybala-Defratyka, K. Jędrzejewska, E. Jankowska, Influence of short peptides with aromatic amino acid residues on aggregation properties of serum amyloid A and its fragments, Arch. Biochem. Biophys., 681 (2020) 108264, DOI: 10.1016/j.abb.2020.108264
F. Gelman, A. Dybala-Defratyka, Bromine Isotope Effects: Predictions and Measurements, Chemosphere, 246 (2020) 125746, DOI: 10.1016/j.chemosphere.2019.125746
S. Kannath, P. Adamczyk, D. Ferro-Costas, D.T. Major, A. Fernandez-Ramos, A. Dybala-Defratyka, Role of Microsolvation and Quantum Effects in the Accurate Prediction of Kinetic Isotope Effects: The Case of Hydrogen Atom Abstraction in Ethanol by Atomic Hydrogen in Aqueous Solution, J. Chem. Theory Comput. 16 (2020) 847, DOI: 10.1021/acs.jctc.9b00774
G. Ciepielowski, B. Pacholczyk-Sienicka, K. Klajman, P. Paneth, Ł. Albrecht, The influence of experimental parameters on quantitative deuterium measurements for ethyl alcohols of different origin, J. Sci. Food Agricul. 100 (2020) 1812, DOI: 10.1002/jsfa.10191
S. Żaczek, MDMS: Software Facilitating Performing Molecular Dynamics Simulations, J. Comput. Chem. 41 (2020) 266, DOI: 10.1002/jcc.26090
2019
S. Kannath, P. Adamczyk, L. Wu, H.H. Richnow, A. Dybala-Defratyka, Can Alkaline Hydrolysis of γ-HCH Serve as a Model Reaction to Study Its Aerobic Enzymatic Dehydrochlorination by LinA?, Int. J. Mol. Sci. 20 (2019) 5955, DOI: 10.3390/ijms20235955
A. Paneth and P. Paneth, Quantum approach to the mechanism of monothiopyrophosphates isomerization, J. Mol. Model. 25 (2019) 286, DOI: 10.1007/s00894-019-4152-y
G. Ciepielowski, B. Pacholczyk-Sienicka, T. Frączek, K. Klajman, P. Paneth, Ł. Albrecht, Comparison of quantitative NMR and IRMS spectrometry for the authentication of “Polish Vodka”, J. Sci. Food Agricult. 99 (2019) 263-268, DOI: 10.1002/jsfa.9168
A. Paneth, W. Plonka, P. Paneth, Assessment of Nonnucleoside Inhibitors Binding to HIV-1 Reverse Transcriptase Using HYDE Scoring, Pharmaceuticals 12 (2019) 64, DOI: 10.3390/ph12020064
2018
M. Pokora, P. Paneth, Can Adsorption on Graphene be Used for Isotopic Enrichment? A DFT Perspective, Molecules 23 (2018) 2981, DOI: 10.3390/molecules23112981
S. Żaczek, J. Kowalska, A. Dybala-Defratyka, Ligand-Driven Conformational Dynamics Influences Selectvity of UbiX, ChemBioChem, 2018, DOI: 10.1002/cbic.201800389
L. Vasquez, M. Rostkowski, F. Gelman, A. Dybala-Defratyka, Can PIMD Make a Good Approximation for Vapor Pressure Isotope Effects Prediction for Organic Solvents? A Comparison to ONIOM QM/MM and QM Cluster Calculation, J. Phys. Chem. B, 122 (2018) 7353, DOI: 10.1021/acs.jpcb.8b03444
T. Fraczek, R. Kaminski, A. Krakowiak, et al. Diaryl ethers with carboxymethoxyphenacyl motif as potent HIV-1 reverse transcriptase inhibitors with improved solubility, J. Enzym. Inhib. Med. Chem., 33 (2018) 9-16, DOI: 10.1080/14756366.2017.1387542
A. Drzazga, A. Sowinska, A. Krzeminska, A. Okruszek, P. Paneth, M. Koziołkiewicz, E. Gendaszewska-Darmach, 2-OMe-lysophosphatidylcholine analogues are GPR119 ligands and activate insulin secretion from ßTC-3 pancreatic cells: Evaluation of structure-dependent biological activity, Biochim. Biophys. Acta 1863 (2018) 91-103, DOI: 10.1016/j.bbalip.2017.10.004,
R.N. Manna, A. Grzybkowska, F. Gelman, A. Dybala-Defratyka, Carbon-bromine bond cleavage – A perspective from bromine and carbon kinetic isotope effects on model debromination reactions, Chemosphere 193 (2018) 17-23, DOI: 10.1016/j.chemosphere.2017.10.153
2017
R.J. Robins, Richard J., K.M. Romek, G.S. Remaud, et al., Non-statistical isotope fractionation as a novel “retro-biosynthetic” approach to understanding alkaloid metabolic pathways, Phytochem. Lett. 20 (2017) 499-506 DOI: 10.1016/j.phytol.2016.12.023
A. Paneth, A. Hawryl, T. Plech, et al. Lipophilicity Studies on Thiosemicarbazide Derivatives, MOLECULES, 22 (2017) 952, DOI: 10.3390/molecules22060952
K.M. Romek, A. Krzeminska, G.S. Remaud, M. Julien, P. Paneth, R.J. Robins, Insights into the role of methionine synthase in the universal 13C depletion in O- and N-methyl groups of natural products, Arch. Biochem. Biophys. 635 (2017) 60-65, DOI: 10.1016/j.abb.2017.10.012
A. Krzeminska, T. Fraczek, and P. Paneth, Oxygen binding isotope effects of triazole-based HIV-1 reverse transcryptase inhibitors indicate the actual binding site, Arch. Biochem. Biophys. 635 (2017) 87-95, DOI: 10.1016/j.abb.2017.10.017
A. Paneth, T. Fraczek, A. Grzegorczyk, D. Janowska, A. Malm and P. Paneth, A Search for Dual Action HIV-1 Reverse Transcriptase, Bacterial RNA Polymerase Inhibitors, Molecules 22 (2017) 1808; DOI: 10.3390/molecules22111808
A. Paneth, W. Plonka, P. Paneth, What do docking and QSAR tell us about the design of HIV-1 reverse transcriptase nonnucleoside inhibitors? J. Mol. Model. 23 (2017), DOI: 10.1007/s00894-017-3489-3
K. Klajman, G. Ciepielowski, R. Kaminski, P. Adamczyk, P. Paneth, Resolving Discrepancy between Theory and Experiment in 4-Nitrotoluene Oxidation, J. Phys. Chem. A 121 (2017) 6638, DOI: 10.1021/acs.jpca.7b05474
L. Szatkowski, R.N. Manna, A. Grzybkowska, R. Kaminski, A. Dybala-Defratyka, P. Paneth, Measurement and Prediction of Chlorine Kinetic Isotope Effects in Enzymatic Systems in Measurement and Analysis of Kinetic Isotope Effects (Eds. M.E. Harris, V.E. Anderson), Methods in Enzymology, 596 (2017) 179, DOI: 10.1016/bs.mie.2017.07.021
L. Ji, C. Wang, S. Ji, K.P. Kepp, and P. Paneth, Mechanism of Cobalamin-Mediated Reductive Dehalogenations of Chloroethylenes, ACS Catal. 7 (2017) 5294, DOI: 10.1021/acscatal.7b00540
S. Zaczek, F. Gelman, A. Dybala-Defratyka, A Benchmark Study of Kinetic Isotope Effects and Barrier Heights for the Finkelstein Reaction, J. Phys. Chem. A 121 (2017) 2311, DOI: 10.1021/acs.jpca.7b00230
A. Paneth, P. Staczek, T. Plech, A. Strzelczyk, D. Janowska, J. Stefanska, K. Dzitko, M. Wujec, S. Kosiek, P. Paneth, Synthesis and antibacterial activity of 1,4-dibenzoylthiosemicarbazide derivatives, Biomed. Pharmacother. 8 (2017) 1235-1242, DOI: 0.1016/j.biopha.2017.02.001
K. Świderek, S. Marti, I. Tunon, V. Moliner, J. Bertran, Molecular mechanism of the site-specific self-cleavage of the RNA phosphodiester backbone by a twister ribozyme, Theor. Chem. Acc., 2017, DOI: 10.1007/s00214-017-2060-8
K. Świderek, K. Arafet, A. Kohen, V. Moliner, Benchmarking QM/MM Methods on the Thymidylate Synthase Catalyzed Hydride Transfer, J. Chem. Theor. Comp. 13 (2017) 1375, DOI: 10.1021/acs.jctc.6b01032
E. Budzisz, P. Paneth, I. Geromino, T. Muzioł, M. Rozalski, U. Krajewska, P. Pipiak, M. B. Ponczek, M. Małecka, B. Kupcewicz, The cytotoxic effect of spiroflavanone derivatives, their binding ability to human serum albumin (HSA) and a DFT study on the mechanism of their synthesis, J. Mol. Struct 1137 (2017) 267-276, DOI: 10.1016/j.molstruc.2017.02.037