Jerzy Leszczynski
Orcid: 0000-0001-5290-6136
According to our database1,
Jerzy Leszczynski
authored at least 37 papers
between 1996 and 2023.
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Bibliography
2023
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., June, 2023
2021
The kernel-weighted local polynomial regression (KwLPR) approach: an efficient, novel tool for development of QSAR/QSAAR toxicity extrapolation models.
J. Cheminformatics, 2021
Comput. Biol. Medicine, 2021
2019
2018
Biosyst., 2018
2017
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., 2017
2016
Structure and electrochemical properties for complexes of nitrocompounds with inorganic ions: A theoretical approach.
J. Comput. Chem., 2016
Novel enhanced applications of QSPR models: Temperature dependence of aqueous solubility.
J. Comput. Chem., 2016
2015
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., 2015
2014
2013
Theoretical study of ionization and one-electron oxidation potentials of <i>N</i>-heterocyclic compounds.
J. Comput. Chem., 2013
Detection of tautomer proportions of dimedone in solution: a new approach based on theoretical and FT-IR viewpoint.
J. Comput. Aided Mol. Des., 2013
2012
The electronic spectra and the H-bonding pattern of the sulfur and selenium substituted guanines.
J. Comput. Chem., 2012
Coral: QSPR modeling of rate constants of reactions between organic aromatic pollutants and hydroxyl radical.
J. Comput. Chem., 2012
Structural and electronic property responses to the arsenic/phosphorus exchange in GC-related DNA of the B-form.
J. Comput. Chem., 2012
2011
CORAL: Quantitative structure-activity relationship models for estimating toxicity of organic compounds in rats.
J. Comput. Chem., 2011
Toward robust computational electrochemical predicting the environmental fate of organic pollutants.
J. Comput. Chem., 2011
2010
Exploration of density functional methods for one-electron reduction potential of nitrobenzenes.
J. Comput. Chem., 2010
SMILES-based optimal descriptors: QSAR analysis of fullerene-based HIV-1 PR inhibitors by means of balance of correlations.
J. Comput. Chem., 2010
2008
The effects of characteristics of substituents on toxicity of the nitroaromatics: HiT QSAR study.
J. Comput. Aided Mol. Des., 2008
Aconitum and Delphinium sp. alkaloids as antagonist modulators of voltage-gated Na<sup>+</sup> channels: AM1/DFT electronic structure investigations and QSAR studies.
Comput. Biol. Chem., 2008
2007
Theoretical calculations: Can Gibbs free energy for intermolecular complexes be predicted efficiently and accurately?
J. Comput. Chem., 2007
Iso-guanine quintet complexes coordinated by mono valent cations (Na<sup>+</sup>, K<sup>+</sup>, Rb<sup>+</sup>, and Cs<sup>+</sup>).
J. Comput. Chem., 2007
The performance of the new 6-31G<sup>##</sup> basis set: Molecular structures and vibrational frequencies of transition metal carbonyls.
J. Comput. Chem., 2007
Predicting water solubility and octanol water partition coefficient for carbon nanotubes based on the chiral vector.
Comput. Biol. Chem., 2007
2005
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., 2005
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., 2005
2004
TDDFT investigation on nucleic acid bases: Comparison with experiments and standard approach.
J. Comput. Chem., 2004
2003
Localized basis orbitals: Minimization of 2-electron integrals array and orthonormality of basis set.
J. Comput. Chem., 2003
2001
J. Comput. Aided Mol. Des., 2001
2000
High performance computing on the Cray T3E and IBM SP2 systems with the parallel version of GAUSSIAN 94.
Parallel Comput., 2000
1999
Explosive advances in computational chemistry - Applications of parallel computing in biomedical and material science research.
Proceedings of the Parallel Computing: Fundamentals & Applications, 1999
Hydrogen Bomding and Tautomerism in Isolated and Hydrated DNA Bases.
Proceedings of the Large-Scale Scientific Computation for Engineering and Environmental Problems, 1999
1998
J. Comput. Aided Mol. Des., 1998
1996
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., 1996