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List of works by Katarzyna Świderek

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

scientific article published on 15 March 2019

A new scheme to calculate isotope effects.

scientific article

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

scientific article published on 21 June 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.

scientific article published on 13 February 2017

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

scientific article published on 13 April 2017

Binding Isotope Effects

scientific article published on 12 July 2013

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

scientific article published on 28 April 2011

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

scientific article published on 25 August 2014

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

Catalytic enantioselective epoxidation of nitroalkenes.

scientific article published on 25 July 2016

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

scientific article published on December 2015

Computational strategies for the design of new enzymatic functions

scientific article

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

scientific article

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

scientific article published on 01 November 2012

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

scientific article published on 09 December 2016

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

scientific article published on 20 June 2021

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

scientific article published on 22 January 2015

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

scientific article published on 20 September 2018

Extending Limits of Chlorine Kinetic Isotope Effects

scientific article published on 22 May 2012

Heavy enzymes--experimental and computational insights in enzyme dynamics

scientific article published on 05 April 2014

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

scientific article published on 09 January 2020

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

scientific article published on 20 February 2018

Is Promiscuous CALB a Good Scaffold for Designing New Epoxidases?

article

Modeling of isotope effects on binding oxamate to lactic dehydrogenase

scientific article

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

scientific article

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

scientific article

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

scientific article

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

scientific article published on 23 August 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.

scientific article published on 23 March 2017

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

scientific article published in Nature Communications

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

scientific article published on 29 May 2013

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

scientific article published in 2024

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

scientific article

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

scientific article published on 01 January 2018

Theoretical studies of HIV-1 reverse transcriptase inhibition ⬇️

scientific article published on July 23, 2012

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

scientific article published on 27 November 2015

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

scientific article published on 25 December 2018

Transfer hydrogenations catalyzed by streptavidin-hosted secondary amine organocatalysts

scientific article

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