Danuta Leszczyńska

Jackson State University — United States

Computer Science · Physical Sciences

39h-index5.9kcitations187works0.32yr avg
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Research Topics

Computational Drug Discovery Methods(74), Machine Learning in Materials Science(22), Chemistry and Chemical Engineering(21), Nanoparticles: synthesis and applications(16), Carbon Nanotubes in Composites(14)

Publications187 total

Modification of biochar by iron containing adsorption centers as a method to enhance the remediation of perfluorooctanoic (PFOA) and (PFOS) acids from water and soil: a density functional theory study
Journal of Molecular Modeling·2025Open Access
Simulation peptide toxicity using the fragments of local symmetry in amino acid sequences
Biosystems·2025
Modification of Biochar by Iron Containing Adsorption Centers as a Method to Enhance the Remediation of Perfluorooctanoic (PFOA) and Perfluorooctanesulphonic (PFOS) Acids from Water and Soil: A Density Functional Theory Study
2025Open Access
Application of monomer structures and fragments of local symmetry for simulation of glass transition temperatures of polymers
SAR and QSAR in environmental research·2025· 2 citedOpen Access
Addressing Climate Change Effects on Freshwater Resources: Case Study on Büyükçekmece Lake Water Budget with Zero Liquid Discharge Prospective
Water and waste water management·2025
Chaos, gambling, simplicity: simulation of nanoparticle delivery efficiency to organs of mice
In Silico Research in Biomedicine·2025Open Access
The System of Self-Consistent Models: The Case of Henry’s Law Constants
Molecules·2023· 2 citedOpen Access
The validation of predictive potential via the system of self-consistent models: the simulation of blood–brain barrier permeation of organic compounds
Journal of Molecular Modeling·2023· 2 cited
Development of Self-Consistency Models of Anticancer Activity of Nanoparticles under Different Experimental Conditions Using Quasi-SMILES Approach
Nanomaterials·2023· 4 citedOpen Access
CORAL: Model of Ecological Impact of Heavy Metals on Soils via the Study of Modification of Concentration of Biomolecules in Earthworms (Eisenia fetida)
Archives of Environmental Contamination and Toxicology·2023· 4 cited
The validation of predictive potential via the system of self-consistent models: the simulation of blood-brain barrier permeation of organic compounds
Research Square (Research Square)·2023Open Access
On Complementary Approaches of Assessing the Predictive Potential of QSPR/QSAR Models
Challenges and advances in computational chemistry and physics·2023
<i>In vitro</i> and <i>in silico</i> study of mixtures cytotoxicity of metal oxide nanoparticles to <i>Escherichia coli</i> : a mechanistic approach
Nanotoxicology·2022· 7 citedOpen Access
Application of Computational Approaches to Analysis of Multistep Chemical Reactions of Energetic Materials: Hydrolysis of Hexahydro-1,3,5-Trinitro-1,3,5-Triazine (RDX) and Octahydro-1,3,5,7-Tetranitro-1,3,5,7-Tetrazocine(HMX)
2021
Evaluation of Cd2+, Cu2+, Pb2+, and Zn2+ Removal by Cow Manure and Corn Stover Biochar with the Emphasis on the Solubility-Normalized Dubinin–Radushkevich Approach for the Computation of the Adsorption Potential (ε)
Journal of Environmental Engineering·2021· 3 cited
Application of quasi-SMILES to the model of gold-nanoparticles uptake in A549 cells
Computers in Biology and Medicine·2021· 10 cited
Catalytic Role of Solvated Electron in the Spontaneous Degradation of Insensitive Munition Compounds : Computational Chemistry Investigation
2021Open Access
Catalytic role of solvated electron in the spontaneous degradation of insensitive munition compounds: computational chemistry investigation
Structural Chemistry·2021· 6 cited
How the CORAL software can be used to select compounds for efficient treatment of neurodegenerative diseases?
Toxicology and Applied Pharmacology·2020· 8 cited
Evaluating the cytotoxicity of a large pool of metal oxide nanoparticles to Escherichia coli: Mechanistic understanding through In Vitro and In Silico studies
Chemosphere·2020· 33 citedOpen Access
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Frequent Co-authors

Jerzy Leszczyński(43), Andrey A. Toropov(23), Alla P. Toropova(17), Emilio Benfenati(14), Bakhtiyor Rasulev(12), Tomasz Puzyn(8), Giuseppina Gini(8), Agnieszka Gajewicz(5), T. C. Dinadayalane(4), Hrvoje Kušić(3), Melánia Babincová(3), P. Sourivong(3), Peter Babinec(3), Malakhat A. Turabekova(3), Soumen Saha(3), Leonid Gorb(3), A. Michálková(2), Baharak Sajjadi(2), Tetiana Zubatiuk(2), Piotr Urbaszek(2)