Jerzy Leszczynski

38 papers Journal 36Unranked 2

Year	Rank	Type	Title / Venue / Authors
2025	J	`jnl`	Simulation peptide toxicity using the fragments of local symmetry in amino acid sequences. Biosyst. Andrey A. Toropov, Alla P. Toropova, Valentin O. Kudyshkin, Emilio Benfenati, Danuta Leszczynska, Jerzy Leszczynski
2023	J	`jnl`	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. Pabitra Narayan Samanta, Devashis Majumdar, Jerzy Leszczynski
2021	J	`jnl`	Application of quasi-SMILES to the model of gold-nanoparticles uptake in A549 cells. Comput. Biol. Medicine Alla P. Toropova, Andrey A. Toropov, Danuta Leszczynska, Jerzy Leszczynski
2021	J	`jnl`	The kernel-weighted local polynomial regression (KwLPR) approach: an efficient, novel tool for development of QSAR/QSAAR toxicity extrapolation models. J. Cheminformatics Agnieszka Gajewicz-Skretna, Supratik Kar, Magdalena Piotrowska, Jerzy Leszczynski
2019	J	`jnl`	"Ideal correlations" for biological activity of peptides. Biosyst. Andrey A. Toropov, Alla P. Toropova, Danuta Leszczynska, Jerzy Leszczynski
2018	J	`jnl`	Prediction of antimicrobial activity of large pool of peptides using quasi-SMILES. Biosyst. Alla P. Toropova, Andrey A. Toropov, Emilio Benfenati, Danuta Leszczynska, Jerzy Leszczynski
2017	J	`jnl`	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. Supratik Kar, Juganta K. Roy, Danuta Leszczynska, Jerzy Leszczynski
2016	J	`jnl`	Novel enhanced applications of QSPR models: Temperature dependence of aqueous solubility. J. Comput. Chem. Kyrylo Klimenko, Victor Kuzmin, Liudmila Ognichenko, Leonid Gorb, Manoj Shukla, Natalia Vinas, Edward J. Perkins, Pavel G. Polishchuk, Anatoly G. Artemenko, Jerzy Leszczynski
2016	J	`jnl`	Structure and electrochemical properties for complexes of nitrocompounds with inorganic ions: A theoretical approach. J. Comput. Chem. Liudmyla K. Sviatenko, Leonid Gorb, Frances C. Hill, Danuta Leszczynska, Jerzy Leszczynski
2015	J	`jnl`	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. Liudmyla K. Sviatenko, Olexandr Isayev, Leonid Gorb, Frances C. Hill, Danuta Leszczynska, Jerzy Leszczynski
2014	J	`jnl`	Comprehension of drug toxicity: Software and databases. Comput. Biol. Medicine Andrey A. Toropov, Alla P. Toropova, Ivan Raska Jr., Danuta Leszczynska, Jerzy Leszczynski
2013	J	`jnl`	Detection of tautomer proportions of dimedone in solution: a new approach based on theoretical and FT-IR viewpoint. J. Comput. Aided Mol. Des. Sedat Karabulut, Hilmi Namli, Jerzy Leszczynski
2013	J	`jnl`	Theoretical study of ionization and one-electron oxidation potentials of J. Comput. Chem. Liudmyla K. Sviatenko, Leonid Gorb, Frances Hill, Jerzy Leszczynski
2012	J	`jnl`	Coral: QSPR modeling of rate constants of reactions between organic aromatic pollutants and hydroxyl radical. J. Comput. Chem. Andrey A. Toropov, Alla P. Toropova, Bakhtiyor F. Rasulev, Emilio Benfenati, Giuseppina C. Gini, Danuta Leszczynska, Jerzy Leszczynski
2012	J	`jnl`	Structural and electronic property responses to the arsenic/phosphorus exchange in GC-related DNA of the B-form. J. Comput. Chem. Jiande Gu, Jing Wang, Yaoming Xie, Jerzy Leszczynski, Henry F. Schaefer III
2012	J	`jnl`	The electronic spectra and the H-bonding pattern of the sulfur and selenium substituted guanines. J. Comput. Chem. Jing Wang, Jiande Gu, Jerzy Leszczynski
2011	J	`jnl`	CORAL: Quantitative structure-activity relationship models for estimating toxicity of organic compounds in rats. J. Comput. Chem. Alla P. Toropova, Andrey A. Toropov, Emilio Benfenati, Giuseppina C. Gini, Danuta Leszczynska, Jerzy Leszczynski
2011	J	`jnl`	Toward robust computational electrochemical predicting the environmental fate of organic pollutants. J. Comput. Chem. Liudmyla K. Sviatenko, Olexandr Isayev, Leonid Gorb, Frances Hill, Jerzy Leszczynski
2010	J	`jnl`	Exploration of density functional methods for one-electron reduction potential of nitrobenzenes. J. Comput. Chem. Roman I. Zubatyuk, Leonid Gorb, Oleg V. Shishkin, Mo Qasim, Jerzy Leszczynski
2010	J	`jnl`	SMILES-based optimal descriptors: QSAR analysis of fullerene-based HIV-1 PR inhibitors by means of balance of correlations. J. Comput. Chem. Andrey A. Toropov, Alla P. Toropova, Emilio Benfenati, Danuta Leszczynska, Jerzy Leszczynski
2008	J	`jnl`	Aconitum and Delphinium sp. alkaloids as antagonist modulators of voltage-gated Na Comput. Biol. Chem. Malakhat A. Turabekova, Bakhtiyor F. Rasulev, Mikhail G. Levkovich, Nasrulla D. Abdullaev, Jerzy Leszczynski
2008	J	`jnl`	The effects of characteristics of substituents on toxicity of the nitroaromatics: HiT QSAR study. J. Comput. Aided Mol. Des. Victor Kuzmin, Eugene N. Muratov, Anatoly G. Artemenko, Leonid Gorb, Mo Qasim, Jerzy Leszczynski
2007	J	`jnl`	Iso-guanine quintet complexes coordinated by mono valent cations (Na J. Comput. Chem. Jiande Gu, Jing Wang, Jerzy Leszczynski
2007	J	`jnl`	Predicting water solubility and octanol water partition coefficient for carbon nanotubes based on the chiral vector. Comput. Biol. Chem. Andrey A. Toropov, Danuta Leszczynska, Jerzy Leszczynski
2007	J	`jnl`	The performance of the new 6-31G J. Comput. Chem. Vladimir I. Bolshakov, Vladimir V. Rossikhin, Eugene O. Voronkov, Sergiy I. Okovytyy, Jerzy Leszczynski
2007	J	`jnl`	Theoretical calculations: Can Gibbs free energy for intermolecular complexes be predicted efficiently and accurately? J. Comput. Chem. Olexandr Isayev, Leonid Gorb, Jerzy Leszczynski
2005	J	`jnl`	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. Jaroslav V. Burda, Michal Zeizinger, Jerzy Leszczynski
2005	J	`jnl`	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. Josef Seda, Jaroslav V. Burda, Jerzy Leszczynski
2004	J	`jnl`	TDDFT investigation on nucleic acid bases: Comparison with experiments and standard approach. J. Comput. Chem. M. K. Shukla, Jerzy Leszczynski
2003	J	`jnl`	Localized basis orbitals: Minimization of 2-electron integrals array and orthonormality of basis set. J. Comput. Chem. Nikolay A. Anikin, Vladislav L. Bugaenko, M. V. Frash, Leonid Gorb, Jerzy Leszczynski
2003	J	`jnl`	Network visualization system for computational chemistry. J. Comput. Chem. Mikhail Kozhin, Ilya Yanov, Jerzy Leszczynski
2001	J	`jnl`	An ab initio theoretical study of the stereoisomers of tetrahydrocannabinols. J. Comput. Aided Mol. Des. Ming-Ju Huang, Jerzy Leszczynski
2000	J	`jnl`	Computational chemistry. Parallel Comput. Jerzy Leszczynski
2000	J	`jnl`	High performance computing on the Cray T3E and IBM SP2 systems with the parallel version of GAUSSIAN 94. Parallel Comput. Leonid Gorb, Ilya Yanov, Jerzy Leszczynski
1999	—	`conf`	Explosive advances in computational chemistry - Applications of parallel computing in biomedical and material science research. PARCO Leonid Gorb, Ilya Yanov, Jerzy Leszczynski
1999	—	`conf`	Hydrogen Bomding and Tautomerism in Isolated and Hydrated DNA Bases. LSSC Leonid Gorb, Jerzy Leszczynski
1998	J	`jnl`	Tautomeric equilibria in 8-oxopurines: Implications for mutagenicity. J. Comput. Aided Mol. Des. Divi Venkateswarlu, Jerzy Leszczynski
1996	J	`jnl`	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. Jirí Sponer, Jerzy Leszczynski, Pavel Hobza