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ORCIDJerzy Leszczynski
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2020 – today
- 2023
[j35]Pabitra Narayan Samanta
, Devashis Majumdar, Jerzy Leszczynski:
Elucidating Atomistic Insight into the Dynamical Responses of the SARS-CoV-2 Main Protease for the Binding of Remdesivir Analogues: Leveraging Molecular Mechanics To Decode the Inhibition Mechanism. J. Chem. Inf. Model. 63(11): 3404-3422 (2023)- 2021
- [j34]Alla P. Toropova, Andrey A. Toropov, Danuta Leszczynska, Jerzy Leszczynski:
Application of quasi-SMILES to the model of gold-nanoparticles uptake in A549 cells. Comput. Biol. Medicine 136: 104720 (2021) - [j33]Agnieszka Gajewicz-Skretna, Supratik Kar, Magdalena Piotrowska, Jerzy Leszczynski:
The kernel-weighted local polynomial regression (KwLPR) approach: an efficient, novel tool for development of QSAR/QSAAR toxicity extrapolation models. J. Cheminformatics 13(1): 9 (2021)
2010 – 2019
- 2019
- [j32]Andrey A. Toropov, Alla P. Toropova, Danuta Leszczynska, Jerzy Leszczynski:
"Ideal correlations" for biological activity of peptides. Biosyst. 181: 51-57 (2019) - 2018
- [j31]Alla P. Toropova, Andrey A. Toropov, Emilio Benfenati, Danuta Leszczynska, Jerzy Leszczynski:
Prediction of antimicrobial activity of large pool of peptides using quasi-SMILES. Biosyst. 169-170: 5-12 (2018) - 2017
- [j30]Supratik Kar, Juganta K. Roy, Danuta Leszczynska, Jerzy Leszczynski:
Power Conversion Efficiency of Arylamine Organic Dyes for Dye-Sensitized Solar Cells (DSSCs) Explicit to Cobalt Electrolyte: Understanding the Structural Attributes Using a Direct QSPR Approach. Comput. 5(1): 2 (2017) - 2016
- [j29]Liudmyla K. Sviatenko, Leonid Gorb, Frances C. Hill, Danuta Leszczynska, Jerzy Leszczynski:
Structure and electrochemical properties for complexes of nitrocompounds with inorganic ions: A theoretical approach. J. Comput. Chem. 37(13): 1206-1213 (2016) - [j28]Kyrylo Klimenko, Victor Kuzmin, Liudmila Ognichenko, Leonid Gorb, Manoj Shukla, Natalia Vinas, Edward J. Perkins, Pavel G. Polishchuk, Anatoly G. Artemenko, Jerzy Leszczynski:
Novel enhanced applications of QSPR models: Temperature dependence of aqueous solubility. J. Comput. Chem. 37(22): 2045-2051 (2016) - 2015
- [j27]Liudmyla K. Sviatenko, Olexandr Isayev, Leonid Gorb, Frances C. Hill, Danuta Leszczynska, Jerzy Leszczynski:
Are the reduction and oxidation properties of nitrocompounds dissolved in water different from those produced when adsorbed on a silica surface? A DFT M05-2X computational study. J. Comput. Chem. 36(14): 1029-1035 (2015) - 2014
- [j26]Andrey A. Toropov, Alla P. Toropova, Ivan Raska Jr., Danuta Leszczynska, Jerzy Leszczynski:
Comprehension of drug toxicity: Software and databases. Comput. Biol. Medicine 45: 20-25 (2014) - 2013
- [j25]Sedat Karabulut, Hilmi Namli, Jerzy Leszczynski:
Detection of tautomer proportions of dimedone in solution: a new approach based on theoretical and FT-IR viewpoint. J. Comput. Aided Mol. Des. 27(8): 681-688 (2013) - [j24]Liudmyla K. Sviatenko, Leonid Gorb, Frances Hill, Jerzy Leszczynski:
Theoretical study of ionization and one-electron oxidation potentials of N-heterocyclic compounds. J. Comput. Chem. 34(13): 1094-1100 (2013) - 2012
- [j23]Jiande Gu, Jing Wang, Yaoming Xie, Jerzy Leszczynski, Henry F. Schaefer III:
Structural and electronic property responses to the arsenic/phosphorus exchange in GC-related DNA of the B-form. J. Comput. Chem. 33(8): 817-821 (2012) - [j22]Jing Wang, Jiande Gu, Jerzy Leszczynski:
The electronic spectra and the H-bonding pattern of the sulfur and selenium substituted guanines. J. Comput. Chem. 33(19): 1587-1593 (2012) - [j21]Andrey A. Toropov, Alla P. Toropova, Bakhtiyor F. Rasulev, Emilio Benfenati, Giuseppina C. Gini, Danuta Leszczynska, Jerzy Leszczynski:
Coral: QSPR modeling of rate constants of reactions between organic aromatic pollutants and hydroxyl radical. J. Comput. Chem. 33(23): 1902-1906 (2012) - 2011
- [j20]Liudmyla K. Sviatenko, Olexandr Isayev, Leonid Gorb, Frances Hill, Jerzy Leszczynski:
Toward robust computational electrochemical predicting the environmental fate of organic pollutants. J. Comput. Chem. 32(10): 2195-2203 (2011) - [j19]Alla P. Toropova, Andrey A. Toropov, Emilio Benfenati, Giuseppina C. Gini, Danuta Leszczynska, Jerzy Leszczynski:
CORAL: Quantitative structure-activity relationship models for estimating toxicity of organic compounds in rats. J. Comput. Chem. 32(12): 2727-2733 (2011) - 2010
- [j18]Roman I. Zubatyuk, Leonid Gorb, Oleg V. Shishkin, Mo Qasim, Jerzy Leszczynski:
Exploration of density functional methods for one-electron reduction potential of nitrobenzenes. J. Comput. Chem. 31(1): 144-150 (2010) - [j17]Andrey A. Toropov, Alla P. Toropova, Emilio Benfenati, Danuta Leszczynska, Jerzy Leszczynski:
SMILES-based optimal descriptors: QSAR analysis of fullerene-based HIV-1 PR inhibitors by means of balance of correlations. J. Comput. Chem. 31(2): 381-392 (2010)
2000 – 2009
- 2008
- [j16]Malakhat A. Turabekova, Bakhtiyor F. Rasulev, Mikhail G. Levkovich, Nasrulla D. Abdullaev, Jerzy Leszczynski:
Aconitum and Delphinium sp. alkaloids as antagonist modulators of voltage-gated Na+ channels: AM1/DFT electronic structure investigations and QSAR studies. Comput. Biol. Chem. 32(2): 88-101 (2008) - [j15]Victor Kuzmin, Eugene N. Muratov, Anatoly G. Artemenko, Leonid Gorb, Mo Qasim, Jerzy Leszczynski:
The effects of characteristics of substituents on toxicity of the nitroaromatics: HiT QSAR study. J. Comput. Aided Mol. Des. 22(10): 747-759 (2008) - 2007
- [j14]Andrey A. Toropov, Danuta Leszczynska, Jerzy Leszczynski:
Predicting water solubility and octanol water partition coefficient for carbon nanotubes based on the chiral vector. Comput. Biol. Chem. 31(2): 127-128 (2007) - [j13]Vladimir I. Bolshakov, Vladimir V. Rossikhin, Eugene O. Voronkov, Sergiy I. Okovytyy, Jerzy Leszczynski:
The performance of the new 6-31G## basis set: Molecular structures and vibrational frequencies of transition metal carbonyls. J. Comput. Chem. 28(4): 778-782 (2007) - [j12]Olexandr Isayev, Leonid Gorb, Jerzy Leszczynski:
Theoretical calculations: Can Gibbs free energy for intermolecular complexes be predicted efficiently and accurately? J. Comput. Chem. 28(9): 1598-1609 (2007) - [j11]Jiande Gu, Jing Wang, Jerzy Leszczynski:
Iso-guanine quintet complexes coordinated by mono valent cations (Na+, K+, Rb+, and Cs+). J. Comput. Chem. 28(11): 1790-1795 (2007) - 2005
- [j10]Josef Seda, Jaroslav V. Burda, Jerzy Leszczynski:
Study of electronic spectra of free-base porphin and Mg-porphin: Comprehensive comparison of variety of ab initio, DFT, and semiempirical methods. J. Comput. Chem. 26(3): 294-303 (2005) - [j9]Jaroslav V. Burda, Michal Zeizinger, Jerzy Leszczynski:
Hydration process as an activation of trans- and cisplatin complexes in anticancer treatment. DFT and ab initio computational study of thermodynamic and kinetic parameters. J. Comput. Chem. 26(9): 907-914 (2005) - 2004
- [j8]M. K. Shukla, Jerzy Leszczynski:
TDDFT investigation on nucleic acid bases: Comparison with experiments and standard approach. J. Comput. Chem. 25(5): 768-778 (2004) - 2003
- [j7]Nikolay A. Anikin, Vladislav L. Bugaenko, M. V. Frash, Leonid Gorb, Jerzy Leszczynski:
Localized basis orbitals: Minimization of 2-electron integrals array and orthonormality of basis set. J. Comput. Chem. 24(9): 1132-1141 (2003) - [j6]Mikhail Kozhin, Ilya Yanov, Jerzy Leszczynski:
Network visualization system for computational chemistry. J. Comput. Chem. 24(13): 1678-1687 (2003) - 2001
- [j5]Ming-Ju Huang, Jerzy Leszczynski:
An ab initio theoretical study of the stereoisomers of tetrahydrocannabinols. J. Comput. Aided Mol. Des. 15(4): 323-333 (2001) - 2000
- [j4]Jerzy Leszczynski:
Computational chemistry. Parallel Comput. 26(7-8): 817-818 (2000) - [j3]Leonid Gorb, Ilya Yanov, Jerzy Leszczynski:
High performance computing on the Cray T3E and IBM SP2 systems with the parallel version of GAUSSIAN 94. Parallel Comput. 26(7-8): 1043-1060 (2000)
1990 – 1999
- 1999
- [c2]Leonid Gorb, Jerzy Leszczynski:
Hydrogen Bomding and Tautomerism in Isolated and Hydrated DNA Bases. LSSC 1999: 328-334 - [c1]Leonid Gorb, Ilya Yanov, Jerzy Leszczynski:
Explosive advances in computational chemistry - Applications of parallel computing in biomedical and material science research. PARCO 1999: 18-31 - 1998
- [j2]Divi Venkateswarlu, Jerzy Leszczynski:
Tautomeric equilibria in 8-oxopurines: Implications for mutagenicity. J. Comput. Aided Mol. Des. 12(4): 373-382 (1998) - 1996
- [j1]Jirí Sponer, Jerzy Leszczynski, Pavel Hobza:
Base stacking in cytosine dimer. A comparison of correlated ab initio calculations with three empirical potential models and density functional theory calculations. J. Comput. Chem. 17(7): 841-850 (1996)
Coauthor Index
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last updated on 2024-10-07 21:19 CEST by the dblp team
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