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List of works by Sam P de Visser

A High-Valent Non-Heme μ-Oxo Manganese(IV) Dimer Generated from a Thiolate-Bound Manganese(II) Complex and Dioxygen

scientific article

A Non-Heme Diiron Complex for (Electro)catalytic Reduction of Dioxygen: Tuning the Selectivity through Electron Delivery

scientific article published on 07 May 2019

A Systematic Account on Aromatic Hydroxylation by a Cytochrome P450 Model Compound I: A Low-Pressure Mass Spectrometry and Computational Study.

scientific article published on 11 October 2016

A Tribute to Sason Shaik†

scientific article published on 01 December 2008

A biomimetic ferric hydroperoxo porphyrin intermediate

scientific article published on 01 March 2010

A comprehensive insight into aldehyde deformylation: mechanistic implications from biology and chemistry

scientific article published on 06 January 2021

A comprehensive test set of epoxidation rate constants for iron(iv)-oxo porphyrin cation radical complexes.

scientific article published on 8 December 2014

A manganese(V)-oxo π-cation radical complex: influence of one-electron oxidation on oxygen-atom transfer

scientific article published on 16 September 2011

A proton-shuttle mechanism mediated by the porphyrin in benzene hydroxylation by cytochrome p450 enzymes.

scientific article

A valence bond modeling of trends in hydrogen abstraction barriers and transition states of hydroxylation reactions catalyzed by cytochrome P450 enzymes

scientific article published on 11 July 2008

Activation of hydrocarbon C-H bonds by iodosylbenzene: how does it compare with iron(IV)-oxo oxidants?

scientific article published on 03 February 2009

An iron-oxygen intermediate formed during the catalytic cycle of cysteine dioxygenase.

scientific article published on 14 June 2016

Axial ligand effect on the rate constant of aromatic hydroxylation by iron(IV)-oxo complexes mimicking cytochrome P450 enzymes.

scientific article published on 13 December 2011

Bioengineering of Cytochrome P450 OleTJE: How Does Substrate Positioning Affect the Product Distributions?

scientific article published on 09 June 2020

CO2 Reduction on an Iron-Porphyrin Center: A Computational Study

scientific article published on 17 July 2019

Can a Mononuclear Iron(III)-Superoxo Active Site Catalyze the Decarboxylation of Dodecanoic Acid in UndA to Produce Biofuels?

scientific article published on 26 November 2019

Can a single oxidant with two spin states masquerade as two different oxidants? A study of the sulfoxidation mechanism by cytochrome p450

scientific article published on 01 July 2003

Can the peroxosuccinate complex in the catalytic cycle of taurine/alpha-ketoglutarate dioxygenase (TauD) act as an alternative oxidant?

scientific article published on 23 October 2006

Can the replacement of a single atom in the enzyme horseradish peroxidase convert it into a monoxygenase? A density functional study

scientific article published on 01 October 2006

Catalytic Mechanism of Nogalamycin Monoxygenase: How Does Nature Synthesize Antibiotics Without a Metal Cofactor?

scientific article published on 19 November 2018

Catalytic mechanism of cofactor-free dioxygenases and how they circumvent spin-forbidden oxygenation of their substrates.

scientific article published on 4 June 2015

Challenging Density Functional Theory Calculations with Hemes and Porphyrins

scientific article

Combined experimental and theoretical study on aromatic hydroxylation by mononuclear nonheme iron(IV)-oxo complexes

scientific article published on 20 April 2007

Comparative quantum mechanics/molecular mechanics (QM/MM) and density functional theory calculations on the oxo-iron species of taurine/alpha-ketoglutarate dioxygenase.

scientific article published in February 2008

Comparison of the reactivity of nonheme iron(IV)-oxo versus iron(IV)-imido complexes: which is the better oxidant?

scientific article

Computational modelling of oxygenation processes in enzymes and biomimetic model complexes

scientific article

Computational studies of DNA base repair mechanisms by nonheme iron dioxygenases: selective epoxidation and hydroxylation pathways

scientific article published on 01 April 2020

Computer-generated high-valent iron--oxo and manganese--oxo species with polyoxometalate ligands: how do they compare with the iron--oxo active species of heme enzymes?

scientific article published in October 2004

Cross-linking of aromatic phenolate groups by cytochrome P450 enzymes: a model for the biosynthesis of vancomycin by OxyB

scientific article published on 09 June 2020

Defluorination of Fluorophenols by a Nonheme Iron(IV)‐Oxo Species: Observation of a New Intermediate Along the Reaction

scientific article published in 2023

Deformylation Reaction by a Nonheme Manganese(III)-Peroxo Complex via Initial Hydrogen-Atom Abstraction.

scientific article published on 8 July 2016

Density functional theory studies of oxygen and carbonate binding to a dicopper patellamide complex.

scientific article

Differences and comparisons of the properties and reactivities of iron(III)-hydroperoxo complexes with saturated coordination sphere

scientific article

Differences in and comparison of the catalytic properties of heme and non-heme enzymes with a central oxo-iron group.

scientific article published in March 2006

Direct observation of a nonheme iron(IV)-oxo complex that mediates aromatic C-F hydroxylation.

scientific article published on 23 September 2014

Does Substrate Positioning Affect the Selectivity and Reactivity in the Hectochlorin Biosynthesis Halogenase?

scientific article published on 30 October 2018

Does hydrogen-bonding donation to manganese(IV)-oxo and iron(IV)-oxo oxidants affect the oxygen-atom transfer ability? A computational study

scientific article published on 30 January 2013

Dramatic influence of an anionic donor on the oxygen-atom transfer reactivity of a Mn(V) -oxo complex

scientific article

Dramatic rate-enhancement of oxygen atom transfer by an iron(iv)-oxo species by equatorial ligand field perturbations

scientific article published on 01 October 2018

Drug Metabolism by Cytochrome P450 Enzymes: What Distinguishes the Pathways Leading to Substrate Hydroxylation Over Desaturation?

scientific article published on 29 April 2015

Effect of porphyrin ligands on the regioselective dehydrogenation versus epoxidation of olefins by oxoiron(IV) mimics of cytochrome P450.

scientific article published in October 2009

Effect of the axial ligand on substrate sulfoxidation mediated by iron(IV)-oxo porphyrin cation radical oxidants

scientific article published on 05 April 2011

Electronic properties of pentacoordinated heme complexes in cytochrome P450 enzymes: search for an Fe(I) oxidation state

scientific article published on 22 September 2009

Electrophilic aromatic chlorination and haloperoxidation of chloride catalyzed by polyfluorinated alcohols: a new manifestation of template catalysis

scientific article published on 01 October 2003

Equatorial ligand plane perturbations lead to a spin-state change in an iron(iii) porphyrin dimer

scientific article published on 01 May 2019

Experimental and computational evidence for the mechanism of intradiol catechol dioxygenation by non-heme iron(III) complexes

scientific article published on 16 October 2014

External electric field will control the selectivity of enzymatic-like bond activations.

scientific article published in September 2004

Features of reactive cysteines discovered through computation: from kinase inhibition to enrichment around protein degrons.

scientific article published on 27 November 2017

Ferromagnetic bonding: high spin copper clusters (n+1)Cu(n); n = 2-14) devoid of electron pairs but possessing strong bonding.

scientific article published in July 2006

Flavonol biosynthesis by nonheme iron dioxygenases: A computational study into the structure and mechanism

scientific article published on 04 June 2019

Generation of a high-valent iron imido corrolazine complex and NR group transfer reactivity.

scientific article published on 25 March 2013

How Are Substrate Binding and Catalysis Affected by Mutating Glu127 and Arg161 in Prolyl-4-hydroxylase? A QM/MM and MD Study.

scientific article published on 9 November 2017

How Does Product Isotope Effect Prove the Operation of a Two-State “Rebound” Mechanism in C−H Hydroxylation by Cytochrome P450? ⬇️

scientific article published on October 29, 2003

How Does Replacement of the Axial Histidine Ligand in Cytochrome c Peroxidase by Nδ-Methyl Histidine Affect Its Properties and Functions? A Computational Study

scientific article published on 27 September 2020

How Does the Oxidation State of Palladium Surfaces Affect the Reactivity and Selectivity of Direct Synthesis of Hydrogen Peroxide from Hydrogen and Oxygen Gases? A Density Functional Study

scientific article published on 07 January 2019

How do azoles inhibit cytochrome P450 enzymes? A density functional study.

scientific article published in December 2008

How does the axial ligand of cytochrome P450 biomimetics influence the regioselectivity of aliphatic versus aromatic hydroxylation?

scientific article

How does the push/pull effect of the axial ligand influence the catalytic properties of Compound I of catalase and cytochrome P450?

scientific article published on 27 June 2007

How external perturbations affect the chemoselectivity of substrate activation by cytochrome P450 OleTJE

scientific article published on 23 November 2020

Hydrogen Atom Abstraction by High-Valent Fe(OH) versus Mn(OH) Porphyrinoid Complexes: Mechanistic Insights from Experimental and Computational Studies

scientific article published on 05 December 2019

Hydrogen by Deuterium Substitution in an Aldehyde Tunes the Regioselectivity by a Nonheme Manganese(III)-Peroxo Complex

scientific article published on 13 June 2019

Hydrogen-Bonding Interactions Trigger a Spin-Flip in Iron(III) Porphyrin Complexes

scientific article published on 30 January 2015

Hydroxyl Transfer to Carbon Radicals by Mn(OH) vs Fe(OH) Corrole Complexes

scientific article published on 13 October 2020

Identification and spectroscopic characterization of nonheme iron(III) hypochlorite intermediates.

scientific article published on 6 February 2015

Influence of Ligand Architecture in Tuning Reaction Bifurcation Pathways for Chlorite Oxidation by Non-Heme Iron Complexes.

scientific article published on 5 October 2016

Influence of cysteine 164 on active site structure in rat cysteine dioxygenase

scientific article

Inorganic reaction mechanisms

scientific article published on 03 April 2020

Interplay Between Steric and Electronic Effects: A Joint Spectroscopy and Computational Study of Nonheme Iron(IV)-Oxo Complexes

scientific article published on 12 March 2019

Inversion of enantioselectivity of a mononuclear non-heme iron(II)-dependent hydroxylase by tuning the interplay of metal-center geometry and protein structure

scientific article

Is the bound substrate in nitric oxide synthase protonated or neutral and what is the active oxidant that performs substrate hydroxylation?

scientific article

Is the mu-oxo-mu-peroxodiiron intermediate of a ribonucleotide reductase biomimetic a possible oxidant of epoxidation reactions?

scientific article published in January 2008

Is the ruthenium analogue of compound I of cytochrome p450 an efficient oxidant? A theoretical investigation of the methane hydroxylation reaction

scientific article published on 01 February 2003

Keto-Enol Tautomerization Triggers an Electrophilic Aldehyde Deformylation Reaction by a Nonheme Manganese(III)-Peroxo Complex.

scientific article published on 17 November 2017

Long-range electron transfer triggers mechanistic differences between iron(IV)-oxo and iron(IV)-imido oxidants.

scientific article

Manganese substituted Compound I of cytochrome P450 biomimetics: a comparative reactivity study of Mn(V)-oxo versus Mn(IV)-oxo species

scientific article published on 07 January 2011

Mechanism of Oxidative Activation of Fluorinated Aromatic Compounds by N-Bridged Diiron-Phthalocyanine: What Determines the Reactivity?

scientific article published on 10 September 2019

Mechanism of S-oxygenation by a cysteine dioxygenase model complex

scientific article published on 12 December 2011

Mechanism of oxidation reactions catalyzed by cytochrome p450 enzymes.

scientific article

Mechanistic Insight on the Activity and Substrate Selectivity of Nonheme Iron Dioxygenases

scientific article published on 07 June 2018

Mechanistic Investigation of Oxygen Rebound in a Mononuclear Nonheme Iron Complex

scientific article published on 17 July 2019

Mechanistic Studies of Fatty Acid Activation by CYP152 Peroxygenases Reveal Unexpected Desaturase Activity

Mechanistic insight into halide oxidation by non-heme iron complexes. Haloperoxidase versus halogenase activity

scientific article published on 01 December 2013

Modeling flexible pharmacophores with distance geometry, scoring, and bound stretching

scientific article published on 10 February 2012

Modulation of Antimalarial Activity at a Putative Bisquinoline Receptor In Vivo Using Fluorinated Bisquinolines.

scientific article published on 6 March 2017

New Features in the Catalytic Cycle of Cytochrome P450 during the Formation of Compound I from Compound 0

scientific article published on 01 October 2005

New insights into the multi-step reaction pathway of the reductive half-reaction catalysed by aromatic amine dehydrogenase: a QM/MM study.

scientific article published in May 2010

Nitrogen Reduction to Ammonia on a Biomimetic Mononuclear Iron Centre: Insights into the Nitrogenase Enzyme

scientific article published on 22 November 2017

Nonheme ferric hydroperoxo intermediates are efficient oxidants of bromide oxidation

scientific article published on 09 September 2011

Nonheme iron-oxo and -superoxo reactivities: O2 binding and spin inversion probability matter

scientific article published on 17 January 2012

Nuclear quantum tunneling in the light-activated enzyme protochlorophyllide oxidoreductase

scientific article published on 10 December 2008

O2 Activation by Non-Heme Thiolate-Based Dinuclear Fe Complexes

scientific article published on 14 February 2020

One oxidant, many pathways: a theoretical perspective of monooxygenation mechanisms by cytochrome P450 enzymes.

scientific article published on 28 July 2004

Origin of the Proton-transfer Step in the Cofactor-free (1H)-3-Hydroxy-4-oxoquinaldine 2,4-Dioxygenase: EFFECT OF THE BASICITY OF AN ACTIVE SITE HIS RESIDUE

scientific article

Origin of the Regioselective Fatty-Acid Hydroxylation versus Decarboxylation by a Cytochrome P450 Peroxygenase: What Drives the Reaction to Biofuel Production?

scientific article published on 25 February 2016

Origin of the correlation of the rate constant of substrate hydroxylation by nonheme iron(IV)-oxo complexes with the bond-dissociation energy of the C-H bond of the substrate.

scientific article published in July 2009

Overview on theoretical studies discriminating the two-oxidant versus two-state-reactivity models for substrate monoxygenation by cytochrome P450 enzymes

scientific article

Oxygen Atom Transfer Using an Iron(IV)-Oxo Embedded in a Tetracyclic N-Heterocyclic Carbene System: How Does the Reactivity Compare to Cytochrome P450 Compound I?

scientific article published on 4 January 2017

Oxygen-atom transfer reactivity of axially ligated Mn(V)-oxo complexes: evidence for enhanced electrophilic and nucleophilic pathways

scientific article

Photoactivation of the photoactive yellow protein: why photon absorption triggers a trans-to-cis Isomerization of the chromophore in the protein

scientific article published in April 2004

Porphyrin traps its terminator! Concerted and stepwise porphyrin degradation mechanisms induced by heme-oxygenase and cytochrome p450.

scientific article published in February 2004

Prediction of Reduction Potentials of Copper Proteins with Continuum Electrostatics and Density Functional Theory.

scientific article

Predictive studies of H-atom abstraction reactions by an iron(IV)-oxo corrole cation radical oxidant

scientific article published on 01 March 2012

Preferential hydroxylation over epoxidation catalysis by a horseradish peroxidase mutant: a cytochrome P450 mimic.

scientific article published on 3 October 2007

Propene activation by the oxo-iron active species of taurine/alpha-ketoglutarate dioxygenase (TauD) enzyme. How does the catalysis compare to heme-enzymes?

scientific article published in August 2006

Properties and reactivities of nonheme iron(IV)-oxo versus iron(V)-oxo: long-range electron transfer versus hydrogen atom abstraction

scientific article published in November 2014

Properties and reactivity of μ-nitrido-bridged dimetal porphyrinoid complexes: how does ruthenium compare to iron?

scientific article published on 27 September 2019

Quantum Mechanics/Molecular Mechanics Modeling of Enzymatic Processes: Caveats and Breakthroughs.

scientific article published on 23 December 2015

Quantum Mechanics/Molecular Mechanics Studies on the Relative Reactivities of Compound I and II in Cytochrome P450 Enzymes

scientific article published on 06 July 2018

Rationalization of the barrier height for p-Z-styrene epoxidation by iron(IV)-oxo porphyrin cation radicals with variable axial ligands.

scientific article published on 3 July 2013

Reactivity Patterns of (Protonated) Compound II and Compound I of Cytochrome P450: Which is the Better Oxidant?

scientific article published on 10 March 2017

Reactivity patterns of vanadium(iv/v)-oxo complexes with olefins in the presence of peroxides: a computational study

scientific article published on 01 November 2019

Recombinant silicateins as model biocatalysts in organosiloxane chemistry

scientific article

Regioselectivity of aliphatic versus aromatic hydroxylation by a nonheme iron(II)-superoxo complex

scientific article published on 17 January 2012

Regioselectivity of substrate hydroxylation versus halogenation by a nonheme iron(IV)–oxo complex: possibility of rearrangement pathways

scientific article published on 13 May 2012

Second Coordination Sphere Effects on the Mechanistic Pathways for Dioxygen Activation by a Ferritin: Involvement of a Tyr Radical and the Identification of a Cation Binding Site

scientific article published in 2022

Second-Coordination Sphere Effect on the Reactivity of Vanadium-Peroxo Complexes: A Computational Study

scientific article published on 13 November 2019

Second-Coordination Sphere Effects on Selectivity and Specificity of Heme and Nonheme Iron Enzymes

scientific article published on 05 December 2019

Secondary coordination sphere influence on the reactivity of nonheme iron(II) complexes: an experimental and DFT approach.

scientific article published on 15 July 2013

Selective Formation of an FeIV O or an FeIII OOH Intermediate From Iron(II) and H2 O2 : Controlled Heterolytic versus Homolytic Oxygen-Oxygen Bond Cleavage by the Second Coordination Sphere

scientific article published on 17 December 2018

Selective Hydrogen Atom Abstraction from Dihydroflavonol by a Nonheme Iron Center Is the Key Step in the Enzymatic Flavonol Synthesis and Avoids Byproducts

scientific article published on 11 December 2019

Singlet versus Triplet Reactivity in an Mn(V)-Oxo Species: Testing Theoretical Predictions Against Experimental Evidence

scientific article published on 21 August 2016

Site-selective formation of an iron(iv)-oxo species at the more electron-rich iron atom of heteroleptic μ-nitrido diiron phthalocyanines

article

Sluggish reactivity by a nonheme iron(iv)-tosylimido complex as compared to its oxo analogue

scientific article published on 21 April 2020

Solvent‐ and Halide‐Induced (Inter)conversion between Iron(II)‐Disulfide and Iron(III)‐Thiolate Complexes

scientific article published on 29 June 2018

Spin-state ordering in hydroxo-bridged diiron(III)bisporphyrin complexes

scientific article published on 22 January 2015

Steric factors override thermodynamic driving force in regioselectivity of proline hydroxylation by prolyl-4-hydroxylase enzymes.

scientific article published on 29 November 2010

Structural characterization and remarkable axial ligand effect on the nucleophilic reactivity of a nonheme manganese(III)-peroxo complex

scientific article published on 01 January 2009

Substitution of hydrogen by deuterium changes the regioselectivity of ethylbenzene hydroxylation by an oxo-iron-porphyrin catalyst.

scientific article published in October 2006

Substrate Sulfoxidation by an Iron(IV)-Oxo Complex: Benchmarking Computationally Calculated Barrier Heights to Experiment

scientific article

Sulfoxide Synthase versus Cysteine Dioxygenase Reactivity in a Nonheme Iron Enzyme.

scientific article published on 11 June 2017

Synthesis and ligand non-innocence of thiolate-ligated (N4S) Iron(II) and nickel(II) bis(imino)pyridine complexes

scientific article published on 30 August 2013

The Axial Ligand Effect on Aliphatic and Aromatic Hydroxylation by Non‐heme Iron(IV)–oxo Biomimetic Complexes ⬇️

scientific article published on November 24, 2010

The Equatorial Ligand Effect on the Properties and Reactivity of Iron(V) Oxo Intermediates

scientific article published on 20 May 2019

The Hunt for the Closed Conformation of the Fruit-Ripening Enzyme 1-Aminocyclopropane-1-carboxylic Oxidase: A Combined Electron Paramagnetic Resonance and Molecular Dynamics Study

scientific article published on 26 September 2019

The intrinsic axial ligand effect on propene oxidation by horseradish peroxidase versus cytochrome P450 enzymes.

scientific article

The mechanism of cysteine oxygenation by cysteine dioxygenase enzymes.

scientific article published on 10 November 2007

Theoretical Study on the Mechanism of the Oxygen Activation Process in Cysteine Dioxygenase Enzymes

scientific article published on 23 February 2011

Theoretical perspective on the structure and mechanism of cytochrome P450 enzymes.

scientific article

Theory favors a stepwise mechanism of porphyrin degradation by a ferric hydroperoxide model of the active species of heme oxygenase.

scientific article published in June 2005

Thioether-ligated iron(II) and iron(III)-hydroperoxo/alkylperoxo complexes with an H-bond donor in the second coordination sphere

scientific article

Trends in substrate hydroxylation reactions by heme and nonheme iron(IV)-oxo oxidants give correlations between intrinsic properties of the oxidant with barrier height.

scientific article published in January 2010

Understanding How Prolyl-4-hydroxylase Structure Steers a Ferryl Oxidant toward Scission of a Strong C-H Bond

scientific article published on 28 June 2017

Unprecedented rate enhancements of hydrogen-atom transfer to a manganese(V)-oxo corrolazine complex

scientific article published on 01 July 2010

Valence tautomerism in a high-valent manganese-oxo porphyrinoid complex induced by a Lewis acid.

scientific article

Van der Waals equation of state revisited: importance of the dispersion correction.

scientific article published on 6 April 2011

What external perturbations influence the electronic properties of catalase compound I?

scientific article published in November 2006

What factors influence the rate constant of substrate epoxidation by compound I of cytochrome P450 and analogous iron(IV)-oxo oxidants?

scientific article published on 01 June 2010

What factors influence the ratio of C-H hydroxylation versus C=C epoxidation by a nonheme cytochrome P450 biomimetic?

scientific article published in December 2006

Why do cysteine dioxygenase enzymes contain a 3-His ligand motif rather than a 2His/1Asp motif like most nonheme dioxygenases?

scientific article published in March 2009

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