List of works - Matthias Stein

(I,0) Mixed-valence state of a diiron complex with pertinence to the [FeFe]-hydrogenase active site: an IR, EPR, and computational study

scientific article published on 01 December 2009

A Molecular Dynamics Study of the Solution Structure, Clustering and Diffusion of Four Aqueous Alkanolamines.

scientific article published on 15 February 2018

A QM protein-ligand investigation of antipsychotic drugs with the dopamine D2 Receptor (D2R).

scientific article published on 14 August 2017

A model of the [FeFe] hydrogenase active site with a biologically relevant azadithiolate bridge: a spectroscopic and theoretical investigation

scientific article published on 05 January 2011

A mononuclear iron carbonyl complex [Fe(μ-bdt)(CO)2(PTA)2] with bulky phosphine ligands: a model for the [FeFe] hydrogenase enzyme active site with an inverted redox potential

scientific article published on 21 July 2017

A single-crystal ENDOR and density functional theory study of the oxidized states of the [NiFe] hydrogenase from Desulfovibrio vulgaris Miyazaki F.

scientific article

A theoretical study of spin states in Ni-S4 complexes and models of the [NiFe] hydrogenase active site

article

A unique iron-sulfur cluster is crucial for oxygen tolerance of a [NiFe]-hydrogenase

scientific article

Accurate Calculations of Ligand Binding Free Energies: Chiral Separation with Enantioselective Receptors

scientific article published in April 2004

Accurate lattice energies of organic molecular crystals from periodic turbomole calculations

scientific article published on 5 March 2018

Activation and selectivity of OTUB-1 and OTUB-2 deubiquitinylases

scientific article published on 07 April 2020

Analysis of the Glutamate Agonist LY404,039 Binding to Nonstatic Dopamine Receptor D2 Dimer Structures and Consensus Docking

scientific article

Are the Crystal Structures of Enantiopure and Racemic Mandelic Acids Determined by Kinetics or Thermodynamics?

scientific article published on 5 August 2015

Binding Interactions of Dopamine and Apomorphine in D2High and D2Low States of Human Dopamine D2 Receptor Using Computational and Experimental Techniques.

scientific article published on 8 December 2015

Bridging from molecular simulation to biochemical networks.

scientific article

Calculating enzyme kinetic parameters from protein structures

scientific article published on February 2008

Catalytic hydrogen evolution from mononuclear iron(II) carbonyl complexes as minimal functional models of the [FeFe] hydrogenase active site

scientific article published on 01 October 2010

Comment on “A Nickel(II)‐Based Radical‐Ligand Complex as a Functional Model of Hydrogenase” ⬇️

scientific article published on December 13, 2011

Computational investigation of the control of the thermodynamics and microkinetics of the reductive amination reaction by solvent coordination and a co-catalyst

scientific article published in 2018

Connecting [NiFe]- and [FeFe]-hydrogenases: mixed-valence nickel-iron dithiolates with rotated structures

scientific article

Coordination and conformational isomers in mononuclear iron complexes with pertinence to the [FeFe] hydrogenase active site

scientific article published on 01 March 2014

Corrigendum to “Selective crystallisation of a chiral compound-forming system—Solvent screening, SLE determination and process design” by Henning Kaemmerer et al. [Fluid Phase Equilibr. 296 (2010) 192–205]

scientific article published in August 2011

Cross-species analysis of the glycolytic pathway by comparison of molecular interaction fields

scientific article published on 7 September 2009

DFT calculations of the electronic structure of the paramagnetic states Ni-A, Ni-B and Ni-C of [NiFe] hydrogenase

scientific article published in 2001

Design, synthesis and biological evaluation of sugar-derived Ras inhibitors

scientific article published on October 2005

Design, synthesis, and biological evaluation of levoglucosenone-derived ras activation inhibitors.

scientific article

Direct observation of key catalytic intermediates in a photoinduced proton reduction cycle with a diiron carbonyl complex

scientific article

Distal [FeS]-Cluster Coordination in [NiFe]-Hydrogenase Facilitates Intermolecular Electron Transfer

scientific article

Distal [FeS]-Cluster Coordination in [NiFe]-Hydrogenase Facilitates Intermolecular Electron Transfer

scientific article published on 5 January 2017

Distal [FeS]-Cluster Coordination in [NiFe]-Hydrogenase Facilitates Intermolecular Electron Transfer

scientific article published on 9 January 2017

Diversity in a simple co-crystal: racemic and kryptoracemic behaviour

scientific article published on 14 June 2016

Effect of cyanide ligands on the electronic structure of [FeFe] hydrogenase active-site model complexes with an azadithiolate cofactor

scientific article published on 13 September 2013

Erratum: A unique iron-sulfur cluster is crucial for oxygen tolerance of a [NiFe]-hydrogenase

scientific article published on 17 August 2011

Erratum: A unique iron-sulfur cluster is crucial for oxygen tolerance of a [NiFe]-hydrogenase

scholarly article published in Nature Chemical Biology

Facilitated hydride binding in an Fe-Fe hydrogenase active-site biomimic revealed by X-ray absorption spectroscopy and DFT calculations

scientific article published on 28 November 2007

In Situ Infrared Spectroscopy as a Tool for Monitoring Molecular Catalyst for Hydroformylation in Continuous Processes

scientific article published in April 2019

Intermolecular Interactions in Molecular Organic Crystals upon Relaxation of Lattice Parameters

scientific article published on 10 December 2019

Intramolecular stabilization of a catalytic [FeFe]-hydrogenase mimic investigated by experiment and theory.

scientific article published on 19 March 2018

Isolation of a mixed valence diiron hydride: evidence for a spectator hydride in hydrogen evolution catalysis

scientific article published on 21 February 2013

Kinetics of the reductive amination of 1-undecanal in thermomorphic multicomponent system

scientific article published in February 2021

Ligand versus metal protonation of an iron hydrogenase active site mimic

scientific article published on 01 January 2007

Mechanism and Control of the Palladium‐Catalyzed Alkoxycarbonylation of Oleochemicals from Sustainable Sources

scientific article published on 4 September 2019

Microbial hydrogen splitting in the presence of oxygen

scientific article published in October 2013

Mixed-valence nickel-iron dithiolate models of the [NiFe]-hydrogenase active site.

scientific article published on 3 February 2012

Modeling and protein engineering studies of active and inactive states of human dopamine D2 receptor (D2R) and investigation of drug/receptor interactions.

scientific article published on 5 February 2015

Modelling the photonucleation of water vapour by UV in the presence of oxygen and the absence of pollutants

scientific article published in 1995

Modulation of Jahn–Teller distortion and electromechanical response in a Mn3+ spin crossover complex

scientific article published on 24 March 2020

Molecular Reorganization Energy as a Key Determinant of J-Band Formation in J-Aggregates of Polymethine Dyes

scientific article published on 19 June 2015

Ni(I)/Ru(II) model for the Ni-L state of the [NiFe]hydrogenases: synthesis, spectroscopy, and reactivity

scientific article published on 31 March 2014

Novel enantioselective receptors for N-protected glutamate and aspartate.

scientific article published in September 2005

Orientation-selected ENDOR of the active center in Chromatium vinosum [NiFe] hydrogenase in the oxidized "ready" state

scientific article published on 01 August 1999

Protein-protein complex formation affects the Ni-Fe and Fe-S centers in the H2-sensing regulatory hydrogenase from Ralstonia eutropha H16.

scientific article published in April 2010

Quantum chemical calculations of [NiFe] hydrogenase

scientific article published in April 2002

Rates and Routes of Electron Transfer of [NiFe]-Hydrogenase in an Enzymatic Fuel Cell.

scientific article published on 28 July 2015

Recognition and stabilization of geranylgeranylated human Rab5 by the GDP Dissociation Inhibitor (GDI).

scientific article

Relativistic DFT calculation of the reaction cycle intermediates of [NiFe] hydrogenase: a contribution to understanding the enzymatic mechanism

scientific article published on 01 May 2004

Relativistic DFT calculations of the paramagnetic intermediates of [NiFe] hydrogenase. Implications for the enzymatic mechanism

scientific article published on 01 June 2001

Resolution of structural isomers of complex reaction mixtures in homogeneous catalysis

scientific article published in April 2016

Restricted rotation of an Fe(CO)2(PL3)-subunit in [FeFe]-hydrogenase active site mimics by intramolecular ligation

scientific article published on 01 May 2019

SYCAMORE--a systems biology computational analysis and modeling research environment

scientific article

Simulation of Mixed Self-Assembled Monolayers on Gold: Effect of Terminal Alkyl Anchor Chain and Monolayer Composition

scientific article published on 01 August 2018

Single crystal EPR studies of the reduced active site of [NiFe] hydrogenase from Desulfovibrio vulgaris Miyazaki F.

scientific article published in January 2003

Solvation and Dynamics of CO2 in Aqueous Alkanolamine Solutions

scientific article published on 12 November 2018

Solvent Selection in Homogeneous Catalysis—Optimization of Kinetics and Reaction Performance

scientific article published on 29 December 2020

Solvent effects in hydroformylation of long-chain olefins

scientific article published in March 2021

Spectroscopic characterization of the key catalytic intermediate Ni-C in the O2-tolerant [NiFe] hydrogenase I from Aquifex aeolicus: evidence of a weakly bound hydride

scientific article published on 05 December 2011

Spin-State-Dependent Properties of an Iron(III) Hydrogenase Mimic

scientific article published on 9 July 2014

Structural Investigation of the Dopamine-2 Receptor Agonist Bromocriptine Binding to Dimeric D2HighR and D2LowR States

scientific article published on 14 March 2018

Structural modeling of the N-terminal signal-receiving domain of IκBα.

scientific article published on 23 June 2015

Structure and Dynamics of Mono- vs. Doubly Lipidated Rab5 in Membranes

scientific article published on 26 September 2019

Switching Site Reactivity in Hydrogenase Model Systems by Introducing a Pendant Amine Ligand

scientific article published on 2 February 2021

Targeting the NF-κB/IκBα complex via fragment-based E-Pharmacophore virtual screening and binary QSAR models

scientific article published on 05 October 2018

The Molecular Basis of Polyunsaturated Fatty Acid Interactions with the Shaker Voltage-Gated Potassium Channel

scientific article published on 11 January 2016

The effect of CO2 loading on alkanolamine absorbents in aqueous solutions

scientific article published on 01 August 2019

The electronic structure of the catalytic intermediate Ni-C in [NiFe] and [NiFeSe] hydrogenasesElectronic Supplementary Information available. See http://www.rsc.org/suppdata/cp/b1/b105723p/

scientific article published on 21 November 2001

The interaction properties of the human Rab GTPase family--comparative analysis reveals determinants of molecular binding selectivity

scientific article

The thermochemistry of long chain olefin isomers during hydroformylation

scientific article published in 2017

The thermodynamics and biodegradability of chelating agents upon metal extraction

scientific article published in December 2015

Theoretical reassessment of Whelk-O1 as an enantioselective receptor for 1-(4-halogeno-phenyl)-1-ethylamine derivatives

scientific article published on 01 January 2004

Thermochemistry of Racemic and Enantiopure Organic Crystals for Predicting Enantiomer Separation

Toward a Molecular Reorganization Energy-Based Analysis of Third-Order Nonlinear Optical Properties of Polymethine Dyes and J-Aggregates

scientific article published on 21 October 2019

[NiFe] and [FeS] cofactors in the membrane-bound hydrogenase of Ralstonia eutropha investigated by X-ray absorption spectroscopy: insights into O(2)-tolerant H(2) cleavage.

scientific article published on 10 June 2011

[NiFe] hydrogenases: how close do structural and functional mimics approach the active site?

scientific article published on 01 July 2014

qPIPSA: relating enzymatic kinetic parameters and interaction fields.

scientific article

webPIPSA: a web server for the comparison of protein interaction properties

scientific article published on 17 April 2008

List of works by Matthias Stein

(I,0) Mixed-valence state of a diiron complex with pertinence to the [FeFe]-hydrogenase active site: an IR, EPR, and computational study

A Molecular Dynamics Study of the Solution Structure, Clustering and Diffusion of Four Aqueous Alkanolamines.

A QM protein-ligand investigation of antipsychotic drugs with the dopamine D2 Receptor (D2R).

A model of the [FeFe] hydrogenase active site with a biologically relevant azadithiolate bridge: a spectroscopic and theoretical investigation

A mononuclear iron carbonyl complex [Fe(μ-bdt)(CO)2(PTA)2] with bulky phosphine ligands: a model for the [FeFe] hydrogenase enzyme active site with an inverted redox potential

A single-crystal ENDOR and density functional theory study of the oxidized states of the [NiFe] hydrogenase from Desulfovibrio vulgaris Miyazaki F.

A theoretical study of spin states in Ni-S4 complexes and models of the [NiFe] hydrogenase active site

A unique iron-sulfur cluster is crucial for oxygen tolerance of a [NiFe]-hydrogenase

Accurate Calculations of Ligand Binding Free Energies: Chiral Separation with Enantioselective Receptors

Accurate lattice energies of organic molecular crystals from periodic turbomole calculations

Activation and selectivity of OTUB-1 and OTUB-2 deubiquitinylases

Analysis of the Glutamate Agonist LY404,039 Binding to Nonstatic Dopamine Receptor D2 Dimer Structures and Consensus Docking

Are the Crystal Structures of Enantiopure and Racemic Mandelic Acids Determined by Kinetics or Thermodynamics?

Binding Interactions of Dopamine and Apomorphine in D2High and D2Low States of Human Dopamine D2 Receptor Using Computational and Experimental Techniques.

Bridging from molecular simulation to biochemical networks.

Calculating enzyme kinetic parameters from protein structures

Catalytic hydrogen evolution from mononuclear iron(II) carbonyl complexes as minimal functional models of the [FeFe] hydrogenase active site

Comment on “A Nickel(II)‐Based Radical‐Ligand Complex as a Functional Model of Hydrogenase” ⬇️

Computational investigation of the control of the thermodynamics and microkinetics of the reductive amination reaction by solvent coordination and a co-catalyst

Connecting [NiFe]- and [FeFe]-hydrogenases: mixed-valence nickel-iron dithiolates with rotated structures

Coordination and conformational isomers in mononuclear iron complexes with pertinence to the [FeFe] hydrogenase active site

Corrigendum to “Selective crystallisation of a chiral compound-forming system—Solvent screening, SLE determination and process design” by Henning Kaemmerer et al. [Fluid Phase Equilibr. 296 (2010) 192–205]

Cross-species analysis of the glycolytic pathway by comparison of molecular interaction fields

DFT calculations of the electronic structure of the paramagnetic states Ni-A, Ni-B and Ni-C of [NiFe] hydrogenase

Design, synthesis and biological evaluation of sugar-derived Ras inhibitors

Design, synthesis, and biological evaluation of levoglucosenone-derived ras activation inhibitors.

Direct observation of key catalytic intermediates in a photoinduced proton reduction cycle with a diiron carbonyl complex

Distal [FeS]-Cluster Coordination in [NiFe]-Hydrogenase Facilitates Intermolecular Electron Transfer

Distal [FeS]-Cluster Coordination in [NiFe]-Hydrogenase Facilitates Intermolecular Electron Transfer

Distal [FeS]-Cluster Coordination in [NiFe]-Hydrogenase Facilitates Intermolecular Electron Transfer

Diversity in a simple co-crystal: racemic and kryptoracemic behaviour

Effect of cyanide ligands on the electronic structure of [FeFe] hydrogenase active-site model complexes with an azadithiolate cofactor

Erratum: A unique iron-sulfur cluster is crucial for oxygen tolerance of a [NiFe]-hydrogenase

Erratum: A unique iron-sulfur cluster is crucial for oxygen tolerance of a [NiFe]-hydrogenase

Facilitated hydride binding in an Fe-Fe hydrogenase active-site biomimic revealed by X-ray absorption spectroscopy and DFT calculations

In Situ Infrared Spectroscopy as a Tool for Monitoring Molecular Catalyst for Hydroformylation in Continuous Processes

Intermolecular Interactions in Molecular Organic Crystals upon Relaxation of Lattice Parameters

Intramolecular stabilization of a catalytic [FeFe]-hydrogenase mimic investigated by experiment and theory.

Isolation of a mixed valence diiron hydride: evidence for a spectator hydride in hydrogen evolution catalysis

Kinetics of the reductive amination of 1-undecanal in thermomorphic multicomponent system

Ligand versus metal protonation of an iron hydrogenase active site mimic

Mechanism and Control of the Palladium‐Catalyzed Alkoxycarbonylation of Oleochemicals from Sustainable Sources

Microbial hydrogen splitting in the presence of oxygen

Mixed-valence nickel-iron dithiolate models of the [NiFe]-hydrogenase active site.

Modeling and protein engineering studies of active and inactive states of human dopamine D2 receptor (D2R) and investigation of drug/receptor interactions.

Modelling the photonucleation of water vapour by UV in the presence of oxygen and the absence of pollutants

Modulation of Jahn–Teller distortion and electromechanical response in a Mn3+ spin crossover complex

Molecular Reorganization Energy as a Key Determinant of J-Band Formation in J-Aggregates of Polymethine Dyes

Ni(I)/Ru(II) model for the Ni-L state of the [NiFe]hydrogenases: synthesis, spectroscopy, and reactivity

Novel enantioselective receptors for N-protected glutamate and aspartate.

Orientation-selected ENDOR of the active center in Chromatium vinosum [NiFe] hydrogenase in the oxidized "ready" state

Protein-protein complex formation affects the Ni-Fe and Fe-S centers in the H2-sensing regulatory hydrogenase from Ralstonia eutropha H16.

Quantum chemical calculations of [NiFe] hydrogenase

Rates and Routes of Electron Transfer of [NiFe]-Hydrogenase in an Enzymatic Fuel Cell.

Recognition and stabilization of geranylgeranylated human Rab5 by the GDP Dissociation Inhibitor (GDI).

Relativistic DFT calculation of the reaction cycle intermediates of [NiFe] hydrogenase: a contribution to understanding the enzymatic mechanism

Relativistic DFT calculations of the paramagnetic intermediates of [NiFe] hydrogenase. Implications for the enzymatic mechanism

Resolution of structural isomers of complex reaction mixtures in homogeneous catalysis

Restricted rotation of an Fe(CO)2(PL3)-subunit in [FeFe]-hydrogenase active site mimics by intramolecular ligation

SYCAMORE--a systems biology computational analysis and modeling research environment

Simulation of Mixed Self-Assembled Monolayers on Gold: Effect of Terminal Alkyl Anchor Chain and Monolayer Composition

Single crystal EPR studies of the reduced active site of [NiFe] hydrogenase from Desulfovibrio vulgaris Miyazaki F.

Solvation and Dynamics of CO2 in Aqueous Alkanolamine Solutions

Solvent Selection in Homogeneous Catalysis—Optimization of Kinetics and Reaction Performance

Solvent effects in hydroformylation of long-chain olefins

Spectroscopic characterization of the key catalytic intermediate Ni-C in the O2-tolerant [NiFe] hydrogenase I from Aquifex aeolicus: evidence of a weakly bound hydride

Spin-State-Dependent Properties of an Iron(III) Hydrogenase Mimic

Structural Investigation of the Dopamine-2 Receptor Agonist Bromocriptine Binding to Dimeric D2HighR and D2LowR States

Structural modeling of the N-terminal signal-receiving domain of IκBα.

Structure and Dynamics of Mono- vs. Doubly Lipidated Rab5 in Membranes

Switching Site Reactivity in Hydrogenase Model Systems by Introducing a Pendant Amine Ligand

Targeting the NF-κB/IκBα complex via fragment-based E-Pharmacophore virtual screening and binary QSAR models

The Molecular Basis of Polyunsaturated Fatty Acid Interactions with the Shaker Voltage-Gated Potassium Channel

The effect of CO2 loading on alkanolamine absorbents in aqueous solutions

The electronic structure of the catalytic intermediate Ni-C in [NiFe] and [NiFeSe] hydrogenasesElectronic Supplementary Information available. See http://www.rsc.org/suppdata/cp/b1/b105723p/

The interaction properties of the human Rab GTPase family--comparative analysis reveals determinants of molecular binding selectivity

The thermochemistry of long chain olefin isomers during hydroformylation

The thermodynamics and biodegradability of chelating agents upon metal extraction

Theoretical reassessment of Whelk-O1 as an enantioselective receptor for 1-(4-halogeno-phenyl)-1-ethylamine derivatives