Lista de obras - Katarzyna Świderek - Dominio Público Uruguay

A Molecular Modeling Approach to Identify Novel Inhibitors of the Major Facilitator Superfamily of Efflux Pump Transporters

artículo científico publicado en 2019

A new scheme to calculate isotope effects.

artículo científico publicado en 2010

A theoretical study of carbon–carbon bond formation by a Michael-type addition

artículo científico publicado en 2012

Author Correction: Revealing the mechanism for covalent inhibition of glycoside hydrolases by carbasugars at an atomic level

scientific article published in Nature Communications

Benchmarking Quantum Mechanics/Molecular Mechanics (QM/MM) Methods on the Thymidylate Synthase-Catalyzed Hydride Transfer.

artículo científico publicado en 2017

Binding Analysis of Some Classical Acetylcholinesterase Inhibitors: Insights for a Rational Design Using Free Energy Perturbation Method Calculations with QM/MM MD Simulations.

artículo científico publicado en 2017

Binding Isotope Effects

artículo científico publicado en 2013

Binding Ligands and Cofactor toL-Lactate Dehydrogenase from Human Skeletal and Heart Muscles

artículo científico publicado en 2011

Binding isotope effects as a tool for distinguishing hydrophobic and hydrophilic binding sites of HIV-1 RT.

artículo científico publicado en 2014

Carbon and secondary deuterium kinetic isotope effects on SN2 methyl transfer reactions

Catalytic enantioselective epoxidation of nitroalkenes.

artículo científico publicado en 2016

Computational Studies of Candida Antarctica Lipase B to Test Its Capability as a Starting Point To Redesign New Diels-Alderases

artículo científico publicado en 2015

Computational strategies for the design of new enzymatic functions

artículo científico publicado en 2015

Differences and similarities in binding of pyruvate and L-lactate in the active site of M4 and H4 isoforms of human lactate dehydrogenase.

artículo científico publicado en 2010

Do zwitterionic species exist in the non-enzymatic peptide bond formation?

artículo científico publicado en 2012

Dynamic and Electrostatic Effects on the Reaction Catalyzed by HIV-1 Protease

artículo científico publicado en 2016

Enzymatic Δ 1 -Dehydrogenation of 3-Ketosteroids—Reconciliation of Kinetic Isotope Effects with the Reaction Mechanism

artículo científico publicado en 2021

Enzyme Promiscuity in Enolase Superfamily. Theoretical Study of o-Succinylbenzoate Synthase Using QM/MM Methods

artículo científico publicado en 2015

Experimental and Computational Studies Delineate the Role of Asparagine 177 in Hydride Transfer for E. coli Thymidylate Synthase

artículo científico publicado en 2018

Extending Limits of Chlorine Kinetic Isotope Effects

artículo científico publicado en 2012

Heavy enzymes--experimental and computational insights in enzyme dynamics

artículo científico publicado en 2014

Influence of Dielectric Environment upon Isotope Effects on Glycoside Heterolysis: Computational Evaluation and Atomic Hessian Analysis

artículo científico publicado en 2020

Insights on the origin of catalysis on glycine N-methyltransferase from computational modelling.

artículo científico publicado en 2018

Is Promiscuous CALB a Good Scaffold for Designing New Epoxidases?

article

Modeling of isotope effects on binding oxamate to lactic dehydrogenase

artículo científico publicado en 2009

Molecular Insights into the Substrate-Assisted Mechanism of Viral DNA 3'-End Processing in Intasome of Prototype Foamy Virus Integrase from Molecular Dynamic and QM/MM Studies

scientific article published on 05 June 2019

Peptide Bond Formation Mechanism Catalyzed by Ribosome

artículo científico publicado en 2015

Problems with molecular mechanics implementations on the example of 4-benzoyl-1-(4-methyl-imidazol-5-yl)-carbonylthiosemicarbazide

scientific article published on 28 May 2011

Protein Conformational Landscapes and Catalysis. Influence of Active Site Conformations in the Reaction Catalyzed by L-Lactate Dehydrogenase

artículo científico publicado en 2015

Reaction Mechanism of Organocatalytic Michael Addition of Nitromethane to Cinnamaldehyde: A Case Study on Catalyst Regeneration and Solvent Effects.

artículo científico publicado en 2017

Reactivity and Selectivity of Iminium Organocatalysis Improved by a Protein Host.

artículo científico publicado en 2018

Revealing the Origin of the Efficiency of the De Novo Designed Kemp Eliminase HG-3.17 by Comparison with the Former Developed HG-3.

artículo científico publicado en 2017

Revealing the mechanism for covalent inhibition of glycoside hydrolases by carbasugars at an atomic level

artículo científico publicado en 2018

Role of solvent on nonenzymatic peptide bond formation mechanisms and kinetic isotope effects.

artículo científico publicado en 2013

Secondary Amine Catalysis in Enzyme Design: Broadening Protein Template Diversity through Genetic Code Expansion

artículo científico publicado en 2024

The influence of active site conformations on the hydride transfer step of the thymidylate synthase reaction mechanism

artículo científico publicado en 2015

Theoretical Studies on Mechanism of Inactivation of Kanamycin A by 4'-O-Nucleotidyltransferase

artículo científico publicado en 2018

Theoretical studies of HIV-1 reverse transcriptase inhibition.

artículo científico publicado en 2012

Theoretical studies of energetics and binding isotope effects of binding a triazole-based inhibitor to HIV-1 reverse transcriptase.

artículo científico publicado en 2015

Theoretical study of the inhibition mechanism of human 20S proteasome by dihydroeponemycin.

artículo científico publicado en 2018

Transfer hydrogenations catalyzed by streptavidin-hosted secondary amine organocatalysts

artículo científico publicado en 2021

Lista de obras de Katarzyna Świderek

A Molecular Modeling Approach to Identify Novel Inhibitors of the Major Facilitator Superfamily of Efflux Pump Transporters

A new scheme to calculate isotope effects.

A theoretical study of carbon–carbon bond formation by a Michael-type addition

Author Correction: Revealing the mechanism for covalent inhibition of glycoside hydrolases by carbasugars at an atomic level

Benchmarking Quantum Mechanics/Molecular Mechanics (QM/MM) Methods on the Thymidylate Synthase-Catalyzed Hydride Transfer.

Binding Analysis of Some Classical Acetylcholinesterase Inhibitors: Insights for a Rational Design Using Free Energy Perturbation Method Calculations with QM/MM MD Simulations.

Binding Isotope Effects

Binding Ligands and Cofactor toL-Lactate Dehydrogenase from Human Skeletal and Heart Muscles

Binding isotope effects as a tool for distinguishing hydrophobic and hydrophilic binding sites of HIV-1 RT.

Carbon and secondary deuterium kinetic isotope effects on SN2 methyl transfer reactions

Catalytic enantioselective epoxidation of nitroalkenes.

Computational Studies of Candida Antarctica Lipase B to Test Its Capability as a Starting Point To Redesign New Diels-Alderases

Computational strategies for the design of new enzymatic functions

Differences and similarities in binding of pyruvate and L-lactate in the active site of M4 and H4 isoforms of human lactate dehydrogenase.

Do zwitterionic species exist in the non-enzymatic peptide bond formation?

Dynamic and Electrostatic Effects on the Reaction Catalyzed by HIV-1 Protease

Enzymatic Δ 1 -Dehydrogenation of 3-Ketosteroids—Reconciliation of Kinetic Isotope Effects with the Reaction Mechanism

Enzyme Promiscuity in Enolase Superfamily. Theoretical Study of o-Succinylbenzoate Synthase Using QM/MM Methods

Experimental and Computational Studies Delineate the Role of Asparagine 177 in Hydride Transfer for E. coli Thymidylate Synthase

Extending Limits of Chlorine Kinetic Isotope Effects

Heavy enzymes--experimental and computational insights in enzyme dynamics

Influence of Dielectric Environment upon Isotope Effects on Glycoside Heterolysis: Computational Evaluation and Atomic Hessian Analysis

Insights on the origin of catalysis on glycine N-methyltransferase from computational modelling.

Is Promiscuous CALB a Good Scaffold for Designing New Epoxidases?

Modeling of isotope effects on binding oxamate to lactic dehydrogenase

Molecular Insights into the Substrate-Assisted Mechanism of Viral DNA 3'-End Processing in Intasome of Prototype Foamy Virus Integrase from Molecular Dynamic and QM/MM Studies

Peptide Bond Formation Mechanism Catalyzed by Ribosome

Problems with molecular mechanics implementations on the example of 4-benzoyl-1-(4-methyl-imidazol-5-yl)-carbonylthiosemicarbazide

Protein Conformational Landscapes and Catalysis. Influence of Active Site Conformations in the Reaction Catalyzed by L-Lactate Dehydrogenase

Reaction Mechanism of Organocatalytic Michael Addition of Nitromethane to Cinnamaldehyde: A Case Study on Catalyst Regeneration and Solvent Effects.

Reactivity and Selectivity of Iminium Organocatalysis Improved by a Protein Host.

Revealing the Origin of the Efficiency of the De Novo Designed Kemp Eliminase HG-3.17 by Comparison with the Former Developed HG-3.

Revealing the mechanism for covalent inhibition of glycoside hydrolases by carbasugars at an atomic level

Role of solvent on nonenzymatic peptide bond formation mechanisms and kinetic isotope effects.

Secondary Amine Catalysis in Enzyme Design: Broadening Protein Template Diversity through Genetic Code Expansion

The influence of active site conformations on the hydride transfer step of the thymidylate synthase reaction mechanism

Theoretical Studies on Mechanism of Inactivation of Kanamycin A by 4'-O-Nucleotidyltransferase

Theoretical studies of HIV-1 reverse transcriptase inhibition.

Theoretical studies of energetics and binding isotope effects of binding a triazole-based inhibitor to HIV-1 reverse transcriptase.

Theoretical study of the inhibition mechanism of human 20S proteasome by dihydroeponemycin.

Transfer hydrogenations catalyzed by streptavidin-hosted secondary amine organocatalysts