2019 |
| Kar, Supratik, Ghosh, Shinjita, Leszczynski, Jerzy Is clay-polycation adsorbent future of the greener society? In silico modeling approach with comprehensive virtual screening (Journal Article) Chemosphere, 220 , pp. 1108–1117, 2019, ISSN: 00456535. (Links | BibTeX | Tags: ) @article{Kar2019b,
title = {Is clay-polycation adsorbent future of the greener society? In silico modeling approach with comprehensive virtual screening},
author = {Kar, Supratik and Ghosh, Shinjita and Leszczynski, Jerzy},
url = {https://linkinghub.elsevier.com/retrieve/pii/S0045653518325578},
doi = {10.1016/j.chemosphere.2018.12.215},
issn = {00456535},
year = {2019},
date = {2019-04-01},
journal = {Chemosphere},
volume = {220},
pages = {1108--1117},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
| Toropova, Alla P., Toropov, Andrey A., Veselinović, Aleksandar M., Veselinović, Jovana B., Leszczynska, Danuta, Leszczynski, Jerzy Semi-correlations combined with the index of ideality of correlation: a tool to build up model of mutagenic potential (Journal Article) Molecular and Cellular Biochemistry, 452 (1-2), pp. 133–140, 2019, ISSN: 0300-8177. (Links | BibTeX | Tags: ) @article{Toropova2019b,
title = {Semi-correlations combined with the index of ideality of correlation: a tool to build up model of mutagenic potential},
author = {Toropova, Alla P. and Toropov, Andrey A. and Veselinovi\'{c}, Aleksandar M. and Veselinovi\'{c}, Jovana B. and Leszczynska, Danuta and Leszczynski, Jerzy},
url = {http://link.springer.com/10.1007/s11010-018-3419-4},
doi = {10.1007/s11010-018-3419-4},
issn = {0300-8177},
year = {2019},
date = {2019-02-01},
journal = {Molecular and Cellular Biochemistry},
volume = {452},
number = {1-2},
pages = {133--140},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
| Roy, Juganta K., Kar, Supratik, Leszczynski, Jerzy Electronic Structure and Optical Properties of Designed Photo-Efficient Indoline-Based Dye-Sensitizers with D–A−$pi$–A Framework (Journal Article) The Journal of Physical Chemistry C, 123 (6), pp. 3309–3320, 2019, ISSN: 1932-7447. (Links | BibTeX | Tags: ) @article{Roy2019b,
title = {Electronic Structure and Optical Properties of Designed Photo-Efficient Indoline-Based Dye-Sensitizers with D{\textendash}A−$pi${\textendash}A Framework},
author = {Roy, Juganta K. and Kar, Supratik and Leszczynski, Jerzy},
url = {http://pubs.acs.org/doi/10.1021/acs.jpcc.8b10708},
doi = {10.1021/acs.jpcc.8b10708},
issn = {1932-7447},
year = {2019},
date = {2019-02-01},
journal = {The Journal of Physical Chemistry C},
volume = {123},
number = {6},
pages = {3309--3320},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
| Sizochenko, Natalia, Kar, Supratik, Syzochenko, Michael, Leszczynski, Jerzy Predicting Thermal Conductivity Enhancement of Al2O3/Water and CuO/Water Nanofluids Using Quantitative Structure-Property Relationship Approach (Journal Article) International Journal of Quantitative Structure-Property Relationships, 4 (1), pp. 18–27, 2019, ISSN: 2379-7487. (Abstract | Links | BibTeX | Tags: ) @article{Sizochenko2019b,
title = {Predicting Thermal Conductivity Enhancement of Al2O3/Water and CuO/Water Nanofluids Using Quantitative Structure-Property Relationship Approach},
author = {Sizochenko, Natalia and Kar, Supratik and Syzochenko, Michael and Leszczynski, Jerzy},
url = {http://services.igi-global.com/resolvedoi/resolve.aspx?doi=10.4018/IJQSPR.2019010102},
doi = {10.4018/IJQSPR.2019010102},
issn = {2379-7487},
year = {2019},
date = {2019-01-01},
journal = {International Journal of Quantitative Structure-Property Relationships},
volume = {4},
number = {1},
pages = {18--27},
abstract = {In the current contribution, the authors have applied a quantitative structure-property relationship (QSPR) approach to develop theoretical models of thermal conductivity enhancement in water-based nanofluids (Al2O3 and CuO). The developed models represent physical properties of nanofluids as functions of experimentally measured and calculated descriptors. The developed model for Al2O3 is characterized by determination coefficient R2= 0.876 (training) and R2= 0.826 (test); the model for CuO is characterized by R2 = 0.984 (training) and R2= 0.912 (test). The developed models are in good agreement with modern theories of nanofluids behavior. Size-dependent and concentration-dependent behavior of thermal conductivity of Al2O3 and CuO nanoparticles properties were discussed. The authors found that thermal conductivity increases with increase of weighted fraction-dependent parameters. The developed models have been compared with the existing models for thermal conductivity of Al2O3 and CuO water-based nanofluids.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
In the current contribution, the authors have applied a quantitative structure-property relationship (QSPR) approach to develop theoretical models of thermal conductivity enhancement in water-based nanofluids (Al2O3 and CuO). The developed models represent physical properties of nanofluids as functions of experimentally measured and calculated descriptors. The developed model for Al2O3 is characterized by determination coefficient R2= 0.876 (training) and R2= 0.826 (test); the model for CuO is characterized by R2 = 0.984 (training) and R2= 0.912 (test). The developed models are in good agreement with modern theories of nanofluids behavior. Size-dependent and concentration-dependent behavior of thermal conductivity of Al2O3 and CuO nanoparticles properties were discussed. The authors found that thermal conductivity increases with increase of weighted fraction-dependent parameters. The developed models have been compared with the existing models for thermal conductivity of Al2O3 and CuO water-based nanofluids. |
| Kuz'min, Victor E, Ognichenko, Liudmila N, Sizochenko, Natalia, Chapkin, Valery A., Stelmakh, Sergii I., Shyrykalova, Angela O., Leszczynski, Jerzy Combining Features of Metal Oxide Nanoparticles (Journal Article) International Journal of Quantitative Structure-Property Relationships, 4 (1), pp. 28–40, 2019, ISSN: 2379-7487. (Abstract | Links | BibTeX | Tags: ) @article{Kuzmin2019b,
title = {Combining Features of Metal Oxide Nanoparticles},
author = {Kuz'min, Victor E and Ognichenko, Liudmila N and Sizochenko, Natalia and Chapkin, Valery A. and Stelmakh, Sergii I. and Shyrykalova, Angela O. and Leszczynski, Jerzy},
url = {http://services.igi-global.com/resolvedoi/resolve.aspx?doi=10.4018/IJQSPR.2019010103},
doi = {10.4018/IJQSPR.2019010103},
issn = {2379-7487},
year = {2019},
date = {2019-01-01},
journal = {International Journal of Quantitative Structure-Property Relationships},
volume = {4},
number = {1},
pages = {28--40},
abstract = {A poor applicability of classic 2D descriptors for representation of metal oxide nanoparticles is briefly discussed. The combination of 1D descriptors with previously calculated size-dependent descriptors is utilized to represent the structural features of nanoparticles in QSAR modeling. For this purpose, descriptors based on the fundamental characteristics of atoms (nuclear charge, oxidation level, electronegativity, ionic radius, ionic refraction etc.) were combined with those derived from structural formula (doublets {\textendash}A2, AB, {\l}dots; triplets {\textendash} A3, A2B, ABC, {\l}dots etc.) and “liquid drop model” derived size-dependent parameters. Nano-QSAR models are developed for cytotoxicity of metal oxide nanoparticles against E. coli and HaCaT cells. Two developed nano-QSAR models are discussed in terms of cluster analysis.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
A poor applicability of classic 2D descriptors for representation of metal oxide nanoparticles is briefly discussed. The combination of 1D descriptors with previously calculated size-dependent descriptors is utilized to represent the structural features of nanoparticles in QSAR modeling. For this purpose, descriptors based on the fundamental characteristics of atoms (nuclear charge, oxidation level, electronegativity, ionic radius, ionic refraction etc.) were combined with those derived from structural formula (doublets –A2, AB, łdots; triplets – A3, A2B, ABC, łdots etc.) and “liquid drop model” derived size-dependent parameters. Nano-QSAR models are developed for cytotoxicity of metal oxide nanoparticles against E. coli and HaCaT cells. Two developed nano-QSAR models are discussed in terms of cluster analysis. |
2018 |
| Juganta K. Roy, Supratik Kar, Jerzy Leszczynski Insight into the optoelectronic properties of designed solar cells efficient tetrahydroquinoline dye-sensitizers on TiO2(101) surface: first principles approach (Journal Article) Scientific Reports, 8 (1), pp. 10997, 2018, ISSN: 2045-2322. (Links | BibTeX | Tags: ) @article{Roy2018,
title = {Insight into the optoelectronic properties of designed solar cells efficient tetrahydroquinoline dye-sensitizers on TiO2(101) surface: first principles approach},
author = { Juganta K. Roy and Supratik Kar and Jerzy Leszczynski},
url = {http://www.nature.com/articles/s41598-018-29368-9},
doi = {10.1038/s41598-018-29368-9},
issn = {2045-2322},
year = {2018},
date = {2018-12-01},
journal = {Scientific Reports},
volume = {8},
number = {1},
pages = {10997},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
| Jean, Jephthe, Kar, Supratik, Leszczynski, Jerzy QSAR modeling of adipose/blood partition coefficients of Alcohols, PCBs, PBDEs, PCDDs and PAHs: A data gap filling approach (Journal Article) Environment International, 121 , pp. 1193–1203, 2018, ISSN: 01604120. (Links | BibTeX | Tags: ) @article{Jean2018,
title = {QSAR modeling of adipose/blood partition coefficients of Alcohols, PCBs, PBDEs, PCDDs and PAHs: A data gap filling approach},
author = {Jean, Jephthe and Kar, Supratik and Leszczynski, Jerzy},
url = {https://linkinghub.elsevier.com/retrieve/pii/S0160412018319858},
doi = {10.1016/j.envint.2018.10.037},
issn = {01604120},
year = {2018},
date = {2018-12-01},
journal = {Environment International},
volume = {121},
pages = {1193--1203},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
| Supratik Kar, Shinjita Ghosh, Jerzy Leszczynski Single or mixture halogenated chemicals? Risk assessment and developmental toxicity prediction on zebrafish embryos based on weighted descriptors approach (Journal Article) Chemosphere, 210 , pp. 588–596, 2018, ISSN: 00456535. (Links | BibTeX | Tags: ) @article{Kar2018,
title = {Single or mixture halogenated chemicals? Risk assessment and developmental toxicity prediction on zebrafish embryos based on weighted descriptors approach},
author = { Supratik Kar and Shinjita Ghosh and Jerzy Leszczynski},
url = {https://linkinghub.elsevier.com/retrieve/pii/S0045653518313092},
doi = {10.1016/j.chemosphere.2018.07.051},
issn = {00456535},
year = {2018},
date = {2018-11-01},
journal = {Chemosphere},
volume = {210},
pages = {588--596},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
| Mirchi, Ali, Sizochenko, Natalia, Wang, Jing, Leszczynski, Jerzy Catalytic abiotic synthesis of uracil from cysteine and urea: Theoretical studies (Journal Article) Chemical Physics Letters, 710 , pp. 16–25, 2018, ISSN: 00092614. (Links | BibTeX | Tags: ) @article{Mirchi2018b,
title = {Catalytic abiotic synthesis of uracil from cysteine and urea: Theoretical studies},
author = {Mirchi, Ali and Sizochenko, Natalia and Wang, Jing and Leszczynski, Jerzy},
url = {https://linkinghub.elsevier.com/retrieve/pii/S0009261418306845},
doi = {10.1016/j.cplett.2018.08.057},
issn = {00092614},
year = {2018},
date = {2018-10-01},
journal = {Chemical Physics Letters},
volume = {710},
pages = {16--25},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
| Riya Chatterjee, Baharak Sajjadi, Daniell L. Mattern, Wei-Yin Chen, Tetiana Zubatiuk, Danuta Leszczynska, Jerzy Leszczynski, Nosa O. Egiebor, Nathan Hammer Ultrasound cavitation intensified amine functionalization: A feasible strategy for enhancing CO 2 capture capacity of biochar (Journal Article) Fuel, 225 , pp. 287–298, 2018, ISSN: 00162361. (Links | BibTeX | Tags: ) @article{Chatterjee2018,
title = {Ultrasound cavitation intensified amine functionalization: A feasible strategy for enhancing CO 2 capture capacity of biochar},
author = { Riya Chatterjee and Baharak Sajjadi and Daniell L. Mattern and Wei-Yin Chen and Tetiana Zubatiuk and Danuta Leszczynska and Jerzy Leszczynski and Nosa O. Egiebor and Nathan Hammer},
url = {http://linkinghub.elsevier.com/retrieve/pii/S0016236118305532 http://link.springer.com/10.1007/978-1-4939-7899-1_19},
doi = {10.1016/j.fuel.2018.03.145},
issn = {00162361},
year = {2018},
date = {2018-08-01},
journal = {Fuel},
volume = {225},
pages = {287--298},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
| Tetiana Zubatiuk, Glake Hill, Danuta Leszczynska, Maohong Fan, Asif H. Rony, Jerzy Leszczynski Insight into mechanism of iron-oxides reduction in atmospheres of CH 4 and CO (Journal Article) Chemical Physics Letters, 706 , pp. 708–714, 2018, ISSN: 00092614. (Links | BibTeX | Tags: ) @article{Zubatiuk2018,
title = {Insight into mechanism of iron-oxides reduction in atmospheres of CH 4 and CO},
author = { Tetiana Zubatiuk and Glake Hill and Danuta Leszczynska and Maohong Fan and Asif H. Rony and Jerzy Leszczynski},
url = {https://linkinghub.elsevier.com/retrieve/pii/S0009261418305724},
doi = {10.1016/j.cplett.2018.07.027},
issn = {00092614},
year = {2018},
date = {2018-08-01},
journal = {Chemical Physics Letters},
volume = {706},
pages = {708--714},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
| Alla P. Toropova, Andrey A. Toropov, Emilio Benfenati, Danuta Leszczynska, Jerzy Leszczynski Prediction of antimicrobial activity of large pool of peptides using quasi-SMILES (Journal Article) Biosystems, 169-170 , pp. 5–12, 2018, ISSN: 03032647. (Links | BibTeX | Tags: ) @article{Toropova2018,
title = {Prediction of antimicrobial activity of large pool of peptides using quasi-SMILES},
author = { Alla P. Toropova and Andrey A. Toropov and Emilio Benfenati and Danuta Leszczynska and Jerzy Leszczynski},
url = {https://linkinghub.elsevier.com/retrieve/pii/S0303264718300960},
doi = {10.1016/j.biosystems.2018.05.003},
issn = {03032647},
year = {2018},
date = {2018-07-01},
journal = {Biosystems},
volume = {169-170},
pages = {5--12},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
| Ali Mirchi, Natalia Sizochenko, Jerzy Leszczynski Fullerene quinazolinone conjugates targeting Mycobacterium tuberculosis: a combined molecular docking, QSAR, and ONIOM approach (Journal Article) Structural Chemistry, 29 (3), pp. 765–775, 2018, ISSN: 1040-0400. (Links | BibTeX | Tags: ) @article{Mirchi2018,
title = {Fullerene quinazolinone conjugates targeting Mycobacterium tuberculosis: a combined molecular docking, QSAR, and ONIOM approach},
author = { Ali Mirchi and Natalia Sizochenko and Jerzy Leszczynski},
url = {http://link.springer.com/10.1007/s11224-018-1100-x},
doi = {10.1007/s11224-018-1100-x},
issn = {1040-0400},
year = {2018},
date = {2018-06-01},
journal = {Structural Chemistry},
volume = {29},
number = {3},
pages = {765--775},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
| Azadi Golbamaki, Nazanin Golbamaki, Natalia Sizochenko, Bakhtiyor Rasulev, Jerzy Leszczynski, Emilio Benfenati Genotoxicity induced by metal oxide nanoparticles: a weight of evidence study and effect of particle surface and electronic properties (Journal Article) Nanotoxicology, pp. 1–17, 2018, ISSN: 1743-5390. (Links | BibTeX | Tags: ) @article{Golbamaki2018,
title = {Genotoxicity induced by metal oxide nanoparticles: a weight of evidence study and effect of particle surface and electronic properties},
author = { Azadi Golbamaki and Nazanin Golbamaki and Natalia Sizochenko and Bakhtiyor Rasulev and Jerzy Leszczynski and Emilio Benfenati},
url = {https://www.tandfonline.com/doi/full/10.1080/17435390.2018.1478999},
doi = {10.1080/17435390.2018.1478999},
issn = {1743-5390},
year = {2018},
date = {2018-06-01},
journal = {Nanotoxicology},
pages = {1--17},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
| Anju C.P., Sunitha Subhramanian, Natalia Sizochenko, Anu R. Melge, Jerzy Leszczynski, C. Gopi Mohan Multiple e-Pharmacophore modeling to identify a single molecule that could target both streptomycin and paromomycin binding sites for 30S ribosomal subunit inhibition (Journal Article) Journal of Biomolecular Structure and Dynamics, pp. 1–15, 2018, ISSN: 0739-1102. (Links | BibTeX | Tags: ) @article{C.P.2018,
title = {Multiple e-Pharmacophore modeling to identify a single molecule that could target both streptomycin and paromomycin binding sites for 30S ribosomal subunit inhibition},
author = { Anju C.P. and Sunitha Subhramanian and Natalia Sizochenko and Anu R. Melge and Jerzy Leszczynski and C. Gopi Mohan},
url = {https://www.tandfonline.com/doi/full/10.1080/07391102.2018.1462731},
doi = {10.1080/07391102.2018.1462731},
issn = {0739-1102},
year = {2018},
date = {2018-05-01},
journal = {Journal of Biomolecular Structure and Dynamics},
pages = {1--15},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
