Maciej Szaleniec

Summary

Country: Poland

Publications

  1. ncbi Application of artificial neural networks and DFT-based parameters for prediction of reaction kinetics of ethylbenzene dehydrogenase
    Maciej Szaleniec
    Institute of Catalysis and Surface Chemistry, Polish Academy of Sciences, ul Niezapominajek 8, 30 239 Krakow, Poland
    J Comput Aided Mol Des 20:145-57. 2006
  2. ncbi Theoretical study of 1-(4-hexylcyclohexyl)-4-isothiocyanatobenzene: molecular properties and spectral characteristics
    Maciej Szaleniec
    Institute of Catalysis and Surface Chemistry, Polish Academy of Sciences, ul Niezapominajek 8, 30 329, Krakow, Poland
    J Mol Model 15:935-43. 2009
  3. ncbi Quantitative structure enantioselective retention relationship for high-performance liquid chromatography chiral separation of 1-phenylethanol derivatives
    Maciej Szaleniec
    Instytut of Catalysis and Surface Chemistry Polish Academy of Science, 30 239 Krakow, Poland
    J Chromatogr A 1216:6224-35. 2009
  4. ncbi Ab initio modeling of ethylbenzene dehydrogenase reaction mechanism
    Maciej Szaleniec
    Institute of Catalysis and Surface Chemistry, Polish Academy of Sciences, Niezapominajek 8, 30 239 Krakow, Poland
    J Am Chem Soc 132:6014-24. 2010
  5. ncbi Kinetics and mechanism of oxygen-independent hydrocarbon hydroxylation by ethylbenzene dehydrogenase
    Maciej Szaleniec
    Institute of Catalysis and Surface Chemistry, Polish Academy of Sciences, Niezapominajek 8, 30 239 Krakow, Poland
    Biochemistry 46:7637-46. 2007
  6. ncbi Prediction of enzyme activity with neural network models based on electronic and geometrical features of substrates
    Maciej Szaleniec
    Institute of Catalysis and Surface Chemistry, Polish Academy of Science, Krakow, Poland
    Pharmacol Rep 64:761-81. 2012

Detail Information

Publications6

  1. ncbi Application of artificial neural networks and DFT-based parameters for prediction of reaction kinetics of ethylbenzene dehydrogenase
    Maciej Szaleniec
    Institute of Catalysis and Surface Chemistry, Polish Academy of Sciences, ul Niezapominajek 8, 30 239 Krakow, Poland
    J Comput Aided Mol Des 20:145-57. 2006
    ..Multi Linear Regression and Molecular Field Analysis (MFA) are used in order to compare robustness of ANN and both classical and 3D-quantitative structure-activity relationship (QSAR) approaches...
  2. ncbi Theoretical study of 1-(4-hexylcyclohexyl)-4-isothiocyanatobenzene: molecular properties and spectral characteristics
    Maciej Szaleniec
    Institute of Catalysis and Surface Chemistry, Polish Academy of Sciences, ul Niezapominajek 8, 30 329, Krakow, Poland
    J Mol Model 15:935-43. 2009
    ..Vibrational analysis provided detailed assignment of the experimental infra-red (IR) spectrum...
  3. ncbi Quantitative structure enantioselective retention relationship for high-performance liquid chromatography chiral separation of 1-phenylethanol derivatives
    Maciej Szaleniec
    Instytut of Catalysis and Surface Chemistry Polish Academy of Science, 30 239 Krakow, Poland
    J Chromatogr A 1216:6224-35. 2009
    ..The high stereoselectivity of the enzyme is confirmed but reversion of EBDH enantioselectivity is predicted to take place in the biosynthesis of 1-[1,1'-biphenyl]-4-ylethanol...
  4. ncbi Ab initio modeling of ethylbenzene dehydrogenase reaction mechanism
    Maciej Szaleniec
    Institute of Catalysis and Surface Chemistry, Polish Academy of Sciences, Niezapominajek 8, 30 239 Krakow, Poland
    J Am Chem Soc 132:6014-24. 2010
    ..Finally, models were calculated with different signs of the conformational twist of the pterin ligands, yielding only slightly different energy profiles of the reaction pathways...
  5. ncbi Kinetics and mechanism of oxygen-independent hydrocarbon hydroxylation by ethylbenzene dehydrogenase
    Maciej Szaleniec
    Institute of Catalysis and Surface Chemistry, Polish Academy of Sciences, Niezapominajek 8, 30 239 Krakow, Poland
    Biochemistry 46:7637-46. 2007
    ..Finally, the enzyme reaction has been established in an electrochemical reactor, allowing sustained enzymatic reaction and potential technical applications of the enzyme...
  6. ncbi Prediction of enzyme activity with neural network models based on electronic and geometrical features of substrates
    Maciej Szaleniec
    Institute of Catalysis and Surface Chemistry, Polish Academy of Science, Krakow, Poland
    Pharmacol Rep 64:761-81. 2012
    ..The application of ANNs in the modeling of enzyme activity over the last 20 years is briefly recounted...