List of works - Aneta Jezierska

"Zwitterionic Proton Sponge" Hydrogen Bonding Investigations on the Basis of Car-Parrinello Molecular Dynamics

scientific article published on 19 May 2015

A molecular roundabout: triple cyclically arranged hydrogen bonds in light of experiment and theory

scientific article published in 2018

Affinities to Oxaliplatin: Vitamins from B Group vs. Nucleobases

scientific article published on 12 September 2022

An experimental and theoretical structural study of 5-amino-3-methylisoxazolo-4-carboxylic acid p-chlorophenylamide.

scientific article published on 5 April 2003

Biological Evaluation and Molecular Docking Studies of Novel 1,3,4-Oxadiazole Derivatives of 4,6-Dimethyl-2-sulfanylpyridine-3-carboxamide

scientific article published in 2022

Car-Parrinello molecular dynamics study of anharmonic systems: a Mannich base in solution.

scientific article published on 21 April 2007

Car-Parrinello simulation of an O-H stretching envelope and potential of mean force of an intramolecular hydrogen bonded system: application to a Mannich base in solid state and in vacuum.

scientific article published in May 2007

Cooperativity of hydrogen bonding network in microsolvated biotin, the ligand of avidin class proteins

scientific article published on 26 November 2019

Correlations of NBO energies of individual hydrogen bonds in nucleic acid base pairs with some QTAIM parameters

Counter-propagation artificial neural network as a tool for the independent variable selection: structure-mutagenicity study on aromatic amines

scientific article published in January 2004

Density functional calculation of the 2D potential surface and deuterium isotope effect on 13C chemical shifts in picolinic acid N-oxide. Comparison with experiment

scientific article published in April 2004

Effects of tryptophan residue fluorination on streptavidin stability and biotin-streptavidin interactions via molecular dynamics simulations

scientific article published on 4 December 2008

First-Principle Molecular Dynamics Study of Selected Schiff and Mannich Bases: Application of Two-Dimensional Potential of Mean Force to Systems with Strong Intramolecular Hydrogen Bonds.

scientific article

Fluconazole and Lipopeptide Surfactin Interplay During Candida albicans Plasma Membrane and Cell Wall Remodeling Increases Fungal Immune System Exposure

scientific article published on 01 April 2020

H-bonded complexes of aniline with HF/F- and anilide with HF in terms of symmetry-adapted perturbation, atoms in molecules, and natural bond orbitals theories.

scientific article

Hydrogen bonds in quinoline N-oxide derivatives: first-principle molecular dynamics and metadynamics ground state study

Hydrogen bridges of polycyclic aromatic systems with O-H···O bonds--a gas-phase vs. solid-state Car-Parrinello study.

scientific article

Inter- vs. Intra-Molecular Hydrogen Bond in Complexes of Nitrophthalic Acids with Pyridine

scientific article published on 9 March 2023

Inter- vs. Intramolecular Hydrogen Bond Patterns and Proton Dynamics in Nitrophthalic Acid Associates

scientific article published on 14 October 2020

Interrelations between the mesomeric and electronegativity effects in para-substituted derivatives of phenol/phenolate and aniline/anilide H-bonded complexes: a DFT-based computational study

scientific article

Investigations of an O-H...S hydrogen bond via Car-Parrinello and path integral molecular dynamics.

scientific article published in June 2009

Kohonen network study of aromatic compounds based on electronic and nonelectronic structure descriptors.

scientific article published on March 2005

Modeling toxicity by using supervised kohonen neural networks

scientific article published in March 2003

Molecular modeling study of leflunomide and its active metabolite analogues.

scientific article published in January 2005

Molecular properties investigation of a substituted aromatic mannich base: dynamic and static models.

scientific article published on 4 April 2007

Molecular reorganization of selected quinoline derivatives in the ground and excited states—Investigations via static DFT.

scientific article published on July 2015

N-H⋯O versus O-H⋯O: density functional calculation and first principle molecular dynamics study on a quinoline-2-carboxamide N-oxide

scientific article

N-oxide Derivatives: Car-Parrinello Molecular Dynamics and Electron Localization Function Study on Intramolecular Hydrogen Bonds

scientific article published on 07 August 2018

New anticandidal Cu(i) complexes with neocuproine and ketoconazole derived diphenyl(aminomethyl)phosphane: luminescence properties for detection in fungal cells

scientific article published on 11 June 2020

New diphenylphosphane derivatives of ketoconazole are promising antifungal agents

scientific article published on 07 November 2019

Non-Covalent Forces in Naphthazarin—Cooperativity or Competition in the Light of Theoretical Approaches ⬇️

journal article from 'International Journal of Molecular Sciences' published in 2021

On the oligomeric state of DJ-1 protein and its mutants associated with Parkinson Disease. A combined computational and in vitro study.

scientific article published on 15 May 2007

Quantitative and qualitative models for carcinogenicity prediction for non-congeneric chemicals using CP ANN method for regulatory uses

scientific article published on 15 August 2009

Search for new lead structures in the isoxazole heterocyclic system

scientific article published on May 1, 2003

Sensitivity of Intra- and Intermolecular Interactions of Benzo[h]quinoline from Car–Parrinello Molecular Dynamics and Electronic Structure Inspection ⬇️

journal article from 'International Journal of Molecular Sciences' published in 2021

Spectroscopic properties of a strongly anharmonic Mannich base N-oxide.

scientific article published in April 2008

Structural and spectroscopic properties of an aliphatic boronic acid studied by combination of experimental and theoretical methods.

scientific article

Structure/activity investigations of 5-substituted 3-methylisoxazole[5, 4-d]1, 2, 3-triazin-4-one derivatives.

scientific article published in February 2004

Symmetry-adapted perturbation theory analysis of the N...HX hydrogen bonds

scientific article published on 01 February 2007

Synthesis, immunological activity and theoretical study of new 5-substituted 3-methylisoxazole[5,4-d] 1,2,3-triazin-4-one derivatives.

scientific article published in March 2003

Theoretical study of intramolecular hydrogen bond in selected symmetric "proton sponges" on the basis of DFT and CPMD methods

scientific article published on 27 January 2020

List of works by Aneta Jezierska

"Zwitterionic Proton Sponge" Hydrogen Bonding Investigations on the Basis of Car-Parrinello Molecular Dynamics

A molecular roundabout: triple cyclically arranged hydrogen bonds in light of experiment and theory

Affinities to Oxaliplatin: Vitamins from B Group vs. Nucleobases

An experimental and theoretical structural study of 5-amino-3-methylisoxazolo-4-carboxylic acid p-chlorophenylamide.

Biological Evaluation and Molecular Docking Studies of Novel 1,3,4-Oxadiazole Derivatives of 4,6-Dimethyl-2-sulfanylpyridine-3-carboxamide

Car-Parrinello molecular dynamics study of anharmonic systems: a Mannich base in solution.

Car-Parrinello simulation of an O-H stretching envelope and potential of mean force of an intramolecular hydrogen bonded system: application to a Mannich base in solid state and in vacuum.

Cooperativity of hydrogen bonding network in microsolvated biotin, the ligand of avidin class proteins

Correlations of NBO energies of individual hydrogen bonds in nucleic acid base pairs with some QTAIM parameters

Counter-propagation artificial neural network as a tool for the independent variable selection: structure-mutagenicity study on aromatic amines

Density functional calculation of the 2D potential surface and deuterium isotope effect on 13C chemical shifts in picolinic acid N-oxide. Comparison with experiment

Effects of tryptophan residue fluorination on streptavidin stability and biotin-streptavidin interactions via molecular dynamics simulations

First-Principle Molecular Dynamics Study of Selected Schiff and Mannich Bases: Application of Two-Dimensional Potential of Mean Force to Systems with Strong Intramolecular Hydrogen Bonds.

Fluconazole and Lipopeptide Surfactin Interplay During Candida albicans Plasma Membrane and Cell Wall Remodeling Increases Fungal Immune System Exposure

H-bonded complexes of aniline with HF/F- and anilide with HF in terms of symmetry-adapted perturbation, atoms in molecules, and natural bond orbitals theories.

Hydrogen bonds in quinoline N-oxide derivatives: first-principle molecular dynamics and metadynamics ground state study

Hydrogen bridges of polycyclic aromatic systems with O-H···O bonds--a gas-phase vs. solid-state Car-Parrinello study.

Inter- vs. Intra-Molecular Hydrogen Bond in Complexes of Nitrophthalic Acids with Pyridine

Inter- vs. Intramolecular Hydrogen Bond Patterns and Proton Dynamics in Nitrophthalic Acid Associates

Interrelations between the mesomeric and electronegativity effects in para-substituted derivatives of phenol/phenolate and aniline/anilide H-bonded complexes: a DFT-based computational study

Investigations of an O-H...S hydrogen bond via Car-Parrinello and path integral molecular dynamics.

Kohonen network study of aromatic compounds based on electronic and nonelectronic structure descriptors.

Modeling toxicity by using supervised kohonen neural networks

Molecular modeling study of leflunomide and its active metabolite analogues.

Molecular properties investigation of a substituted aromatic mannich base: dynamic and static models.

Molecular reorganization of selected quinoline derivatives in the ground and excited states—Investigations via static DFT.

N-H⋯O versus O-H⋯O: density functional calculation and first principle molecular dynamics study on a quinoline-2-carboxamide N-oxide

N-oxide Derivatives: Car-Parrinello Molecular Dynamics and Electron Localization Function Study on Intramolecular Hydrogen Bonds

New anticandidal Cu(i) complexes with neocuproine and ketoconazole derived diphenyl(aminomethyl)phosphane: luminescence properties for detection in fungal cells

New diphenylphosphane derivatives of ketoconazole are promising antifungal agents

Non-Covalent Forces in Naphthazarin—Cooperativity or Competition in the Light of Theoretical Approaches ⬇️

On the oligomeric state of DJ-1 protein and its mutants associated with Parkinson Disease. A combined computational and in vitro study.

Quantitative and qualitative models for carcinogenicity prediction for non-congeneric chemicals using CP ANN method for regulatory uses

Search for new lead structures in the isoxazole heterocyclic system

Sensitivity of Intra- and Intermolecular Interactions of Benzo[h]quinoline from Car–Parrinello Molecular Dynamics and Electronic Structure Inspection ⬇️

Spectroscopic properties of a strongly anharmonic Mannich base N-oxide.

Structural and spectroscopic properties of an aliphatic boronic acid studied by combination of experimental and theoretical methods.

Structure/activity investigations of 5-substituted 3-methylisoxazole[5, 4-d]1, 2, 3-triazin-4-one derivatives.

Symmetry-adapted perturbation theory analysis of the N...HX hydrogen bonds

Synthesis, immunological activity and theoretical study of new 5-substituted 3-methylisoxazole[5,4-d] 1,2,3-triazin-4-one derivatives.

Theoretical study of intramolecular hydrogen bond in selected symmetric "proton sponges" on the basis of DFT and CPMD methods