Kwapien K - Search Results

1

4-Amino-1,2,4-triazole-3-thione-derived Schiff bases as metallo-β-lactamase inhibitors.

Gavara L, Sevaille L, De Luca F, Mercuri P, Bebrone C, Feller G, Legru A, Cerboni G, Tanfoni S, Baud D, Cutolo G, Bestgen B, Chelini G, Verdirosa F, Sannio F, Pozzi C, Benvenuti M, Kwapien K, Fischer M, Becker K, Frère JM, Mangani S, Gresh N, Berthomieu D, Galleni M, Docquier JD, Hernandez JF. Gavara L, et al. Among authors: kwapien k. Eur J Med Chem. 2020 Dec 15;208:112720. doi: 10.1016/j.ejmech.2020.112720. Epub 2020 Aug 20. Eur J Med Chem. 2020. PMID: 32937203

2

Calibration of 1,2,4-Triazole-3-Thione, an Original Zn-Binding Group of Metallo-β-Lactamase Inhibitors. Validation of a Polarizable MM/MD Potential by Quantum Chemistry.

Kwapien K, Damergi M, Nader S, El Khoury L, Hobaika Z, Maroun RG, Piquemal JP, Gavara L, Berthomieu D, Hernandez JF, Gresh N. Kwapien K, et al. J Phys Chem B. 2017 Jul 6;121(26):6295-6312. doi: 10.1021/acs.jpcb.7b01053. Epub 2017 Jun 22. J Phys Chem B. 2017. PMID: 28574718

3

Intermolecular interactions of the extended recognition site of VIM-2 metallo-β-lactamase with 1,2,4-triazole-3-thione inhibitors. Validations of a polarizable molecular mechanics potential by ab initio QC.

Kwapien K, Gavara L, Docquier JD, Berthomieu D, Hernandez JF, Gresh N. Kwapien K, et al. J Comput Chem. 2021 Jan 15;42(2):86-106. doi: 10.1002/jcc.26437. Epub 2020 Nov 10. J Comput Chem. 2021. PMID: 33169865

4

Importance of explicit smeared lone-pairs in anisotropic polarizable molecular mechanics. Torture track angular tests for exchange-repulsion and charge transfer contributions.

El Khoury L, Naseem-Khan S, Kwapien K, Hobaika Z, Maroun RG, Piquemal JP, Gresh N. El Khoury L, et al. Among authors: kwapien k. J Comput Chem. 2017 Aug 15;38(22):1897-1920. doi: 10.1002/jcc.24830. Epub 2017 May 30. J Comput Chem. 2017. PMID: 28558168

5

Structure determination of neutral MgO clusters--hexagonal nanotubes and cages.

Haertelt M, Fielicke A, Meijer G, Kwapien K, Sierka M, Sauer J. Haertelt M, et al. Among authors: kwapien k. Phys Chem Chem Phys. 2012 Feb 28;14(8):2849-56. doi: 10.1039/c2cp23432g. Epub 2012 Jan 17. Phys Chem Chem Phys. 2012. PMID: 22252227 Free article.

6

Structural diversity and flexibility of MgO gas-phase clusters.

Kwapien K, Sierka M, Döbler J, Sauer J, Haertelt M, Fielicke A, Meijer G. Kwapien K, et al. Angew Chem Int Ed Engl. 2011 Feb 11;50(7):1716-9. doi: 10.1002/anie.201004617. Epub 2011 Jan 7. Angew Chem Int Ed Engl. 2011. PMID: 21308940 No abstract available.

7

Sites for methane activation on lithium-doped magnesium oxide surfaces.

Kwapien K, Paier J, Sauer J, Geske M, Zavyalova U, Horn R, Schwach P, Trunschke A, Schlögl R. Kwapien K, et al. Angew Chem Int Ed Engl. 2014 Aug 11;53(33):8774-8. doi: 10.1002/anie.201310632. Epub 2014 Apr 23. Angew Chem Int Ed Engl. 2014. PMID: 24757026

8

Preferential activation of primary C-H bonds in the reactions of small alkanes with the diatomic MgO(+*) cation.

Schröder D, Roithová J, Alikhani E, Kwapien K, Sauer J. Schröder D, et al. Among authors: kwapien k. Chemistry. 2010 Apr 6;16(13):4110-9. doi: 10.1002/chem.200902373. Chemistry. 2010. PMID: 20187038

9

Energetics of Water Oxidation Catalyzed by Cobalt Oxide Nanoparticles: Assessing the Accuracy of DFT and DFT+U Approaches against Coupled Cluster Methods.

Kwapien K, Piccinin S, Fabris S. Kwapien K, et al. J Phys Chem Lett. 2013 Dec 19;4(24):4223-30. doi: 10.1021/jz402263d. Epub 2013 Nov 27. J Phys Chem Lett. 2013. PMID: 26296169

10

Design and Performance Analysis of a Constellation of Nanosatellites to Monitor Water Quality in the Southern Catchment of the Baltic Sea.

Kwapień K, Lasota P, Kędzierski M, Walczykowski P. Kwapień K, et al. Sensors (Basel). 2023 Jul 6;23(13):6192. doi: 10.3390/s23136192. Sensors (Basel). 2023. PMID: 37448041 Free PMC article.

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