about
Aconitum and Delphinium sp. alkaloids as antagonist modulators of voltage-gated Na+ channels. AM1/DFT electronic structure investigations and QSAR studiesHomodimers of cytosine and 1-methylcytosine. A DFT study of geometry, relative stability and H-NMR shifts in gas-phase and selected solvents.Optimal nano-descriptors as translators of eclectic data into prediction of the cell membrane damage by means of nano metal-oxides.Optimal descriptor as a translator of eclectic data into prediction of cytotoxicity for metal oxide nanoparticles under different conditions.Genotoxicity of metal oxide nanomaterials: review of recent data and discussion of possible mechanisms.The Monte Carlo method based on eclectic data as an efficient tool for predictions of endpoints for nanomaterials - two examples of application.Low energy electron attachment to the adenosine site of DNA.Ab initio kinetic simulation of gas-phase experiments: tautomerization of cytosine and guanine.Electron attachment-induced DNA single-strand breaks at the pyrimidine sites.Mineral-organic interfacial processes: potential roles in the origins of life.DNA strand breaks induced by near-zero-electronvolt electron attachment to pyrimidine nucleotidesUnusual complexes of trapped methanol with azacryptands.Experimental and theoretical studies on halide binding with a p-xylyl-based azamacrocycle.Atomic scale study of corrugating and anticorrugating states on the bare Si(1 0 0) surface.Encapsulation and selectivity of sulfate with a furan-based hexaazamacrocyclic receptor in water.Room temperature synthesis of PbSe quantum dots in aqueous solution: stabilization by interactions with ligands.Validation of a novel secretion modification region (SMR) of HIV-1 Nef using cohort sequence analysis and molecular modeling.Advantages and limitations of classic and 3D QSAR approaches in nano-QSAR studies based on biological activity of fullerene derivatives.Toward the development of "nano-QSARs": advances and challenges.Experimental and Theoretical Aspects of Anion Complexes with a Thiophene-Based CryptandAdvancing risk assessment of engineered nanomaterials: application of computational approaches.Using a holistic approach to assess the impact of engineered nanomaterials inducing toxicity in aquatic systems.B-DNA characteristics are preserved in double stranded d(A)3·d(T)3 and d(G)3·d(C)3 mini-helixes: conclusions from DFT/M06-2X study.Long-range corrected DFT calculations of charge-transfer integrals in model metal-free phthalocyanine complexesInChI-based optimal descriptors: QSAR analysis of fullerene[C60]-based HIV-1 PR inhibitors by correlation balance.Theoretical calculations: can Gibbs free energy for intermolecular complexes be predicted efficiently and accurately?Endocrine-disrupting activity of per- and polyfluoroalkyl substances: Exploring combined approaches of ligand and structure based modeling.Extrapolating between toxicity endpoints of metal oxide nanoparticles: Predicting toxicity to Escherichia coli and human keratinocyte cell line (HaCaT) with Nano-QTTR.In vivo toxicity of nitroaromatics: A comprehensive quantitative structure-activity relationship study.Towards understanding mechanisms governing cytotoxicity of metal oxides nanoparticles: hints from nano-QSAR studies.QSAR as a random event: modeling of nanoparticles uptake in PaCa2 cancer cells.QSAR modeling of acute toxicity on mammals caused by aromatic compounds: the case study using oral LD50 for rats.The nature of variations of ammonia proton affinity in an argon environment.Molecular recognition at methyl methacrylate/n-butyl acrylate (MMA/nBA) monomer unit boundaries of phospholipids at p-MMA/nBA copolymer surfaces.Causation or only correlation? Application of causal inference graphs for evaluating causality in nano-QSAR models.Predicting water solubility of congeners: chloronaphthalenes--a case study.Prediction of rate constants for radical degradation of aromatic pollutants in water matrix: a QSAR study.Experimental and computational study of membrane affinity for selected energetic compounds.Sugar edge/sugar edge base pairs in RNA: stabilities and structures from quantum chemical calculations.Nano-QSAR: Model of mutagenicity of fullerene as a mathematical function of different conditions.
P50
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P50
name
Jerzy Leszczynski
@en
type
label
Jerzy Leszczynski
@en
prefLabel
Jerzy Leszczynski
@en