List of works - Jarosław Panek

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

scientific article published on 19 May 2015

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

scientific article published on 5 April 2003

Artificial metalloenzyme for enantioselective sulfoxidation based on vanadyl-loaded streptavidin.

scientific article published on 29 May 2008

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

Cadmium(II) and nickel(II) complexes of benziporphyrins. A study of weak intramolecular metal-arene interactions.

scientific article published in April 2004

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

Chiral 2 + 3 Keto-Enamine Pseudocyclophanes Derived from 1,3,5-Triformylphloroglucinol

scientific article published on 14 December 2015

Chiral Cryptates Derived from a Hexaazamacrocycle

scientific article published on 31 May 2018

Comparison of resonance assisted and charge assisted effects in strengthening of hydrogen bonds in dipyrrins

scientific article published on 15 January 2014

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

scientific article published on 26 November 2019

Direct observation of the substitution effects on the hydrogen bridge dynamics in selected Schiff bases--a comparative molecular dynamics study

scientific article published on 01 January 2011

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

First-principles investigation of isomerization by proton transfer in beta-fumaric acid crystal

scientific article published in April 2009

Flexibility of a biotinylated ligand in artificial metalloenzymes based on streptavidin--an insight from molecular dynamics simulations with classical and ab initio force fields

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

From 2 + 2 to 8 + 8 Condensation Products of Diamine and Dialdehyde: Giant Container-Shaped Macrocycles for Multiple Anion Binding.

scientific article

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 bonding as a modulator of aromaticity and electronic structure of selected ortho-hydroxybenzaldehyde derivatives

scientific article published on 16 December 2011

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

Impact of Mercury(II) on proteinase K catalytic center: investigations via classical and Born-Oppenheimer molecular dynamics.

scientific article published on 20 May 2010

Impact of proton transfer phenomena on the electronic structure of model Schiff bases: an AIM/NBO/ELF study.

scientific article published in October 2013

Influence of environmental humidity on organization and molecular dynamics of heteromacrocyclic assemblies.

scientific article

Insight into the orientational versatility of steroid substrates-a docking and molecular dynamics study of a steroid receptor and steroid monooxygenase.

scientific article published on March 2017

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

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 property investigations of an ortho-hydroxy Schiff base type compound with the first-principle molecular dynamics approach

scientific article published in January 2010

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

scientific article published on July 2015

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 existence of MH(n) species with M = Al, Ga and n = 4, 5, 6. Computational study of structures, stabilities and bonding

scientific article published on 14 September 2005

On the nature of bonding in HCOOH...Ar and HCOOH...Kr complexes

scientific article published on 12 May 2005

Proton dynamics in the strong chelate hydrogen bond of crystalline picolinic acid N-oxide. A new computational approach and infrared, raman and INS study.

scientific article published on 29 January 2008

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 analysis and sheep pituitary receptor binding of GnRH and its complexes with metal ions

scientific article published in February 2003

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

scientific article

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

scientific article published on 01 February 2007

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

Triple hydrogen bonding in a circular arrangement: ab initio, DFT and first-principles MD studies of tris-hydroxyaryl enamines

scientific article

p-Nitrobenzoic acid adsorption on nanostructured gold surfaces investigated by combined experimental and computational approaches

scientific article published on 12 July 2011

List of works by Jarosław Panek

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

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

Artificial metalloenzyme for enantioselective sulfoxidation based on vanadyl-loaded streptavidin.

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

Cadmium(II) and nickel(II) complexes of benziporphyrins. A study of weak intramolecular metal-arene interactions.

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.

Chiral 2 + 3 Keto-Enamine Pseudocyclophanes Derived from 1,3,5-Triformylphloroglucinol

Chiral Cryptates Derived from a Hexaazamacrocycle

Comparison of resonance assisted and charge assisted effects in strengthening of hydrogen bonds in dipyrrins

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

Direct observation of the substitution effects on the hydrogen bridge dynamics in selected Schiff bases--a comparative molecular dynamics study

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.

First-principles investigation of isomerization by proton transfer in beta-fumaric acid crystal

Flexibility of a biotinylated ligand in artificial metalloenzymes based on streptavidin--an insight from molecular dynamics simulations with classical and ab initio force fields

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

From 2 + 2 to 8 + 8 Condensation Products of Diamine and Dialdehyde: Giant Container-Shaped Macrocycles for Multiple Anion Binding.

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 bonding as a modulator of aromaticity and electronic structure of selected ortho-hydroxybenzaldehyde derivatives

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.

Impact of Mercury(II) on proteinase K catalytic center: investigations via classical and Born-Oppenheimer molecular dynamics.

Impact of proton transfer phenomena on the electronic structure of model Schiff bases: an AIM/NBO/ELF study.

Influence of environmental humidity on organization and molecular dynamics of heteromacrocyclic assemblies.

Insight into the orientational versatility of steroid substrates-a docking and molecular dynamics study of a steroid receptor and steroid monooxygenase.

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.

Molecular modeling study of leflunomide and its active metabolite analogues.

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

Molecular property investigations of an ortho-hydroxy Schiff base type compound with the first-principle molecular dynamics approach

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

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 existence of MH(n) species with M = Al, Ga and n = 4, 5, 6. Computational study of structures, stabilities and bonding

On the nature of bonding in HCOOH...Ar and HCOOH...Kr complexes

Proton dynamics in the strong chelate hydrogen bond of crystalline picolinic acid N-oxide. A new computational approach and infrared, raman and INS study.

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 analysis and sheep pituitary receptor binding of GnRH and its complexes with metal ions

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

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

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

Triple hydrogen bonding in a circular arrangement: ab initio, DFT and first-principles MD studies of tris-hydroxyaryl enamines

p-Nitrobenzoic acid adsorption on nanostructured gold surfaces investigated by combined experimental and computational approaches