Jerzy Leszczynski

Publication Activity (10 Years)

Years Active: 1996-2023
Publications (10 Years): 8

Top Topics

Electronic Nose

Top Venues

J. Comput. Chem.

Comput. Biol. Medicine

J. Cheminformatics

Publications

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) (2023)
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) (2021)
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 (2021)
Andrey A. Toropov, Alla P. Toropova, Danuta Leszczynska, Jerzy Leszczynski
"Ideal correlations" for biological activity of peptides. Biosyst. 181 (2019)
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. (2018)
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) (2017)
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) (2016)
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) (2016)
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) (2015)
Andrey A. Toropov, Alla P. Toropova, Ivan Raska Jr., Danuta Leszczynska, Jerzy Leszczynski
Comprehension of drug toxicity: Software and databases. Comput. Biol. Medicine 45 (2014)
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) (2013)
Liudmyla K. Sviatenko, Leonid Gorb, Frances Hill, Jerzy Leszczynski
-heterocyclic compounds. J. Comput. Chem. 34 (13) (2013)
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) (2012)
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) (2012)
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) (2012)
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) (2011)
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) (2011)
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) (2010)
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) (2010)
Malakhat A. Turabekova, Bakhtiyor F. Rasulev, Mikhail G. Levkovich, Nasrulla D. Abdullaev, Jerzy Leszczynski
channels: AM1/DFT electronic structure investigations and QSAR studies. Comput. Biol. Chem. 32 (2) (2008)
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) (2008)
Jiande Gu, Jing Wang, Jerzy Leszczynski
). J. Comput. Chem. 28 (11) (2007)
Vladimir I. Bolshakov, Vladimir V. Rossikhin, Eugene O. Voronkov, Sergiy I. Okovytyy, Jerzy Leszczynski
basis set: Molecular structures and vibrational frequencies of transition metal carbonyls. J. Comput. Chem. 28 (4) (2007)
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) (2007)
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) (2007)
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) (2005)
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) (2005)
M. K. Shukla, Jerzy Leszczynski
TDDFT investigation on nucleic acid bases: Comparison with experiments and standard approach. J. Comput. Chem. 25 (5) (2004)
Mikhail Kozhin, Ilya Yanov, Jerzy Leszczynski
Network visualization system for computational chemistry. J. Comput. Chem. 24 (13) (2003)
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) (2003)
Ming-Ju Huang, Jerzy Leszczynski
An ab initio theoretical study of the stereoisomers of tetrahydrocannabinols. J. Comput. Aided Mol. Des. 15 (4) (2001)
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) (2000)
Jerzy Leszczynski
Computational chemistry. Parallel Comput. 26 (7-8) (2000)
Leonid Gorb, Jerzy Leszczynski
Hydrogen Bomding and Tautomerism in Isolated and Hydrated DNA Bases. LSSC (1999)
Leonid Gorb, Ilya Yanov, Jerzy Leszczynski
Explosive advances in computational chemistry - Applications of parallel computing in biomedical and material science research. PARCO (1999)
Divi Venkateswarlu, Jerzy Leszczynski
Tautomeric equilibria in 8-oxopurines: Implications for mutagenicity. J. Comput. Aided Mol. Des. 12 (4) (1998)
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) (1996)