List of works - Agnieszka Dybala-Defratyka

A Benchmark Study of Kinetic Isotope Effects and Barrier Heights for the Finkelstein Reaction.

scientific article

A New Interpretation of Chlorine Leaving Group Kinetic Isotope Effects; A Theoretical Approach

scientific article published on 01 July 2004

A computational study of the dechlorination of β-hexachlorocyclohexane (β-HCH) catalyzed by the haloalkane dehalogenase LinB.

scientific article published on 4 August 2014

A computational study on enzymatically driven oxidative coupling of chlorophenols: an indirect dehalogenation reaction

scientific article published on 27 December 2012

A new scheme to calculate isotope effects.

scientific article

Benchmark Results for Hydrogen Atom Transfer between Carbon Centers and Validation of Electronic Structure Methods for Bond Energies and Barrier Heights

Bromine isotope effects: Predictions and measurements

scientific article published on 24 December 2019

Can Alkaline Hydrolysis of γ-HCH Serve as a Model Reaction to Study Its Aerobic Enzymatic Dehydrochlorination by LinA?

scientific article published on 26 November 2019

Can Path Integral Molecular Dynamics Make a Good Approximation for Vapor Pressure Isotope Effects Prediction for Organic Solvents? A Comparison to ONIOM QM/MM and QM Cluster Calculation

scientific article published on 16 July 2018

Carbon-bromine bond cleavage - A perspective from bromine and carbon kinetic isotope effects on model debromination reactions

scientific article

Characteristic isotope fractionation patterns in s-triazine degradation have their origin in multiple protonation options in the s-triazine hydrolase TrzN.

scientific article published on 3 March 2015

Characterization of Fluorescein-Based Monoboronate Probe and Its Application to the Detection of Peroxynitrite in Endothelial Cells Treated with Doxorubicin.

scientific article published on 15 April 2016

Compound-specific chlorine isotope fractionation in biodegradation of atrazine

scientific article published on 24 February 2020

Computational Investigations of Position-Specific Vapor Pressure Isotope Effects in Ethanol-Toward More Powerful Isotope Models for Food Forensics

scientific article published on 15 July 2020

Coupling of hydrogenic tunneling to active-site motion in the hydrogen radical transfer catalyzed by a coenzyme B12-dependent mutase

scholarly article

Cytochrome P450-catalyzed dealkylation of atrazine by Rhodococcus sp. strain NI86/21 involves hydrogen atom transfer rather than single electron transfer

scientific article published in August 2014

DFT study of trichloroethene reaction with permanganate in aqueous solution

scientific article

Dehydrochlorination of Hexachlorocyclohexanes Catalyzed by the LinA Dehydrohalogenase. A QM/MM Study.

scientific article published on 11 November 2015

Enzyme mechanisms from molecular modeling and isotope effects.

scientific article published on 24 January 2008

Experimental and theoretical multiple kinetic isotope effects for an SN2 reaction. An attempt to determine transition-state structure and the ability of theoretical methods to predict experimental kinetic isotope effects

scientific article published in June 2003

Hydrogen Atom Transfers in B12 Enzymes

Influence of short peptides with aromatic amino acid residues on aggregation properties of serum amyloid A and its fragments

scientific article published on 13 January 2020

Kinetic Isotope Effects in Multipath VTST: Application to a Hydrogen Abstraction Reaction

scientific article published on 20 October 2015

Kinetic isotope effects on dehalogenations at an aromatic carbon.

scientific article published in November 2008

Ligand-Driven Conformational Dynamics Influences Selectivity of UbiX

scientific article published on 18 October 2018

Measurement and Prediction of Chlorine Kinetic Isotope Effects in Enzymatic Systems

scientific article published on 23 August 2017

Oxidative dechlorination of halogenated phenols catalyzed by two distinct enzymes: Horseradish peroxidase and dehaloperoxidase

scientific article published on 24 September 2010

Quantum catalysis in B12-dependent methylmalonyl-CoA mutase: experimental and computational insights

scientific article

RNA model evaluation based on MD simulation of four tRNA analogs

scholarly article in RSC Advances, vol. 6 no. 104, 2016

Reaction between peroxynitrite and boronates: EPR spin-trapping, HPLC Analyses, and quantum mechanical study of the free radical pathway

scientific article published on 24 March 2011

Reaction between peroxynitrite and triphenylphosphonium-substituted arylboronic acid isomers: identification of diagnostic marker products and biological implications

scientific article published on 09 May 2013

Reply to comment on "A computational study on enzymatically driven oxidative coupling of chlorophenols: an indirect dehalogenation reaction [Szatkowski and Dybala-Defratyka, Chemosphere 91 (2013) 258-264]"

scientific article published on 28 June 2013

Role of Microsolvation and Quantum Effects in the Accurate Prediction of Kinetic Isotope Effects: The Case of Hydrogen Atom Abstraction in Ethanol by Atomic Hydrogen in Aqueous Solution

scientific article published on 21 January 2020

Seeking the Source of Catalytic Efficiency of Lindane Dehydrochlorinase, LinA

scientific article published on 04 November 2020

The effect of solvent on the structure of the transition state for the S(N)2 reaction between cyanide ion and ethyl chloride in DMSO and THF probed with six different kinetic isotope effects

scientific article published in June 2006

Theoretical predictions of isotope effects versus their experimental values for an example of uncatalyzed hydrolysis of atrazine

scientific article published on 01 August 2014

Validation of semiempirical methods for modeling of corrinoid systems

scientific article

List of works by Agnieszka Dybala-Defratyka

A Benchmark Study of Kinetic Isotope Effects and Barrier Heights for the Finkelstein Reaction.

A New Interpretation of Chlorine Leaving Group Kinetic Isotope Effects; A Theoretical Approach

A computational study of the dechlorination of β-hexachlorocyclohexane (β-HCH) catalyzed by the haloalkane dehalogenase LinB.

A computational study on enzymatically driven oxidative coupling of chlorophenols: an indirect dehalogenation reaction

A new scheme to calculate isotope effects.

Benchmark Results for Hydrogen Atom Transfer between Carbon Centers and Validation of Electronic Structure Methods for Bond Energies and Barrier Heights

Bromine isotope effects: Predictions and measurements

Can Alkaline Hydrolysis of γ-HCH Serve as a Model Reaction to Study Its Aerobic Enzymatic Dehydrochlorination by LinA?

Can Path Integral Molecular Dynamics Make a Good Approximation for Vapor Pressure Isotope Effects Prediction for Organic Solvents? A Comparison to ONIOM QM/MM and QM Cluster Calculation

Carbon-bromine bond cleavage - A perspective from bromine and carbon kinetic isotope effects on model debromination reactions

Characteristic isotope fractionation patterns in s-triazine degradation have their origin in multiple protonation options in the s-triazine hydrolase TrzN.

Characterization of Fluorescein-Based Monoboronate Probe and Its Application to the Detection of Peroxynitrite in Endothelial Cells Treated with Doxorubicin.

Compound-specific chlorine isotope fractionation in biodegradation of atrazine

Computational Investigations of Position-Specific Vapor Pressure Isotope Effects in Ethanol-Toward More Powerful Isotope Models for Food Forensics

Coupling of hydrogenic tunneling to active-site motion in the hydrogen radical transfer catalyzed by a coenzyme B12-dependent mutase

Cytochrome P450-catalyzed dealkylation of atrazine by Rhodococcus sp. strain NI86/21 involves hydrogen atom transfer rather than single electron transfer

DFT study of trichloroethene reaction with permanganate in aqueous solution

Dehydrochlorination of Hexachlorocyclohexanes Catalyzed by the LinA Dehydrohalogenase. A QM/MM Study.

Enzyme mechanisms from molecular modeling and isotope effects.

Experimental and theoretical multiple kinetic isotope effects for an SN2 reaction. An attempt to determine transition-state structure and the ability of theoretical methods to predict experimental kinetic isotope effects

Hydrogen Atom Transfers in B12 Enzymes

Influence of short peptides with aromatic amino acid residues on aggregation properties of serum amyloid A and its fragments

Kinetic Isotope Effects in Multipath VTST: Application to a Hydrogen Abstraction Reaction

Kinetic isotope effects on dehalogenations at an aromatic carbon.

Ligand-Driven Conformational Dynamics Influences Selectivity of UbiX

Measurement and Prediction of Chlorine Kinetic Isotope Effects in Enzymatic Systems

Oxidative dechlorination of halogenated phenols catalyzed by two distinct enzymes: Horseradish peroxidase and dehaloperoxidase

Quantum catalysis in B12-dependent methylmalonyl-CoA mutase: experimental and computational insights

RNA model evaluation based on MD simulation of four tRNA analogs

Reaction between peroxynitrite and boronates: EPR spin-trapping, HPLC Analyses, and quantum mechanical study of the free radical pathway

Reaction between peroxynitrite and triphenylphosphonium-substituted arylboronic acid isomers: identification of diagnostic marker products and biological implications

Reply to comment on "A computational study on enzymatically driven oxidative coupling of chlorophenols: an indirect dehalogenation reaction [Szatkowski and Dybala-Defratyka, Chemosphere 91 (2013) 258-264]"

Role of Microsolvation and Quantum Effects in the Accurate Prediction of Kinetic Isotope Effects: The Case of Hydrogen Atom Abstraction in Ethanol by Atomic Hydrogen in Aqueous Solution

Seeking the Source of Catalytic Efficiency of Lindane Dehydrochlorinase, LinA

The effect of solvent on the structure of the transition state for the S(N)2 reaction between cyanide ion and ethyl chloride in DMSO and THF probed with six different kinetic isotope effects

Theoretical predictions of isotope effects versus their experimental values for an example of uncatalyzed hydrolysis of atrazine

Validation of semiempirical methods for modeling of corrinoid systems

Vapour Pressure Isotope Eﬀect on Evaporation from Pure Organic Phases - a PIMD Approach