List of works - Johannes Kästner

A New Tabu-Search-Based Algorithm for Solvation of Proteins

scientific article published on 7 December 2012

A Quadratically-Converging Nudged Elastic Band Optimizer

scientific article published on 22 July 2013

A cryogenic ice setup to simulate carbon atom reactions in interstellar ices

scientific article published on 01 May 2020

Activation and protonation of dinitrogen at the FeMo cofactor of nitrogenase

scientific article

Adaptive integration grids in instanton theory improve the numerical accuracy at low temperature

scientific article published on 01 May 2011

Adsorption of H2 on amorphous solid water studied with molecular dynamics simulations

scientific article published on 01 April 2020

Ammonia production at the FeMo cofactor of nitrogenase: results from density functional theory.

scientific article published on 20 February 2007

An Aluminum Fluoride Complex with an Appended Ammonium Salt as an Exceptionally Active Cooperative Catalyst for the Asymmetric Carboxycyanation of Aldehydes.

scientific article published in March 2017

An algorithm to find minimum free-energy paths using umbrella integration

scientific article published in July 2012

An anionic molybdenum amidato bisalkyl alkylidyne complex

An embedded cluster study of the formation of water on interstellar dust grains

scientific article published on 23 April 2009

Analysis of the statistical error in umbrella sampling simulations by umbrella integration

article

Are different stoichiometries feasible for complexes between lymphotoxin-alpha and tumor necrosis factor receptor 1?

scientific article

Asymmetric Carboxycyanation of Aldehydes by Cooperative AlF-/Onium Salt Catalysts: from Cyanoformate to KCN as Cyanide Source

scientific article published on 02 January 2019

Asymmetric Ketone Reduction by Imine Reductases

scientific article published on 2 December 2016

Atom Tunneling in Chemistry

scientific article published on 16 March 2016

Atom Tunneling in the Hydroxylation Process of Taurine/α-Ketoglutarate Dioxygenase Identified by Quantum Mechanics/Molecular Mechanics Simulations.

scientific article

Atom Tunneling in the Water Formation Reaction H2 + OH → H2O + H on an Ice Surface

Atom tunnelling in the reaction NH3+ + H2 → NH4+ + H and its astrochemical relevance.

scientific article published on 29 September 2016

Averaging Techniques for Reaction Barriers in QM/MM Simulations

scientific article published on 05 September 2014

Bridging the gap between thermodynamic integration and umbrella sampling provides a novel analysis method: "Umbrella integration".

scientific article published in October 2005

C(sp3 )-H Bond Activation by Vinylidene Gold(I) Complexes: A Concerted Asynchronous or Stepwise Process?

scientific article

Calculation of Reaction Rate Constants in the Canonical and Microcanonical Ensemble

scientific article published on 05 November 2018

Carbonylation of alkyl halides with [Fe(CO)3(NO)]-: in silico identification of a common intermediate

scientific article published in June 2013

Catalytic Mechanism of Salicylate Dioxygenase: QM/MM Simulations Reveal the Origin of Unexpected Regioselectivity of the Ring Cleavage

scientific article published on 26 April 2017

ChemShell-a modular software package for QM/MM simulations

Comparison of classical reaction paths and tunneling paths studied with the semiclassical instanton theory

scientific article

DL-FIND: an open-source geometry optimizer for atomistic simulations.

scientific article published in October 2009

Der Tunneleffekt von Atomen in der Chemie

Deuterium Enrichment of Interstellar Methanol Explained by Atom Tunneling

scientific article published on 12 September 2011

Double Regioselective Asymmetric C-Allylation of Isoxazolinones: Iridium-Catalyzed N-Allylation Followed by an Aza-Cope Rearrangement

scientific article published on 17 November 2017

Dual-Level Approach to Instanton Theory

scientific article published on 23 March 2018

Ectodomain orientation, conformational plasticity and oligomerization of ErbB1 receptors investigated by molecular dynamics.

scientific article published on 3 May 2009

Ein Aluminium-Fluorid-Komplex mit gekoppelter Ammonium-Einheit als außergewöhnlich aktiver kooperativer Katalysator in der asymmetrischen Carboxycyanierung von Aldehyden

article published in 2017

Erratum: "Reaction rates and kinetic isotope effects of H2 + OH → H2O + H" [J. Chem. Phys. 144, 174303 (2016)].

scientific article

Exploiting QM/MM Capabilities in Geometry Optimization: A Microiterative Approach Using Electrostatic Embedding

scientific article published in May 2007

Fast and Sample-Efficient Interatomic Neural Network Potentials for Molecules and Materials Based on Gaussian Moments

scientific article published on 29 September 2021

Fe or FeNO Catalysis? A Quantum Chemical Investigation of the [Fe(CO)3(NO)]−-Catalyzed Cloke-Wilson Rearrangement

scientific article published on 09 May 2014

Finite-temperature effects in enzymatic reactions — Insights from QM/MM free-energy simulations

Formation of the prebiotic molecule NH2CHO on astronomical amorphous solid water surfaces: accurate tunneling rate calculations. ⬇️

scientific article

Gaussian Process Regression for Minimum Energy Path Optimization and Transition State Search

scientific article published on 29 October 2019

Gaussian process regression for geometry optimization

Gaussian process regression for transition state search

article

Geometry Optimization in Internal Coordinates Based on Gaussian Process Regression: Comparison of Two Approaches

scientific article published on 11 August 2021

Gold(I) Vinylidene Complexes as Reactive Intermediates and Their Tendency to π-Backbond

scientific article published on 28 January 2016

High Oxidation State Molybdenum N-Heterocyclic Carbene Alkylidyne Complexes: Synthesis, Mechanistic Studies, and Reactivity

scientific article

How maltose influences structural changes to bind to maltose-binding protein: results from umbrella sampling simulation

scientific article

Human epidermal growth factor receptor (EGFR) aligned on the plasma membrane adopts key features of Drosophila EGFR asymmetry

scientific article published on 28 March 2011

Hydrogen-Atom Tunneling Could Contribute to H2 Formation in Space

scientific article published on 01 September 2010

Hydrogenation and Deuteration of C2H2and C2H4on Cold Grains: A Clue to the Formation Mechanism of C2H6with Astronomical Interest ⬇️

scientific article published in the Astrophysical Journal

Importance of tunneling in H-abstraction reactions by OH radicals ⬇️

scientific article published in Astronomy and Astrophysics

Influence of Surface and Bulk Water Ice on the Reactivity of a Water-forming Reaction

scientific article published in the Astrophysical Journal

Influence of the Environment on the Oxidative Deamination of p-Substituted Benzylamines in Monoamine Oxidase

scientific article published on 24 February 2015

Instanton rate constant calculations close to and above the crossover temperature

scientific article published on 19 August 2017

Instanton rate constant calculations using interpolated potential energy surfaces in nonredundant, rotationally and translationally invariant coordinates

scientific article published on 01 March 2019

Isomers in Interstellar Environments. I. The Case of Z- and E-cyanomethanimine

scientific article published on 14 July 2020

Kinetic isotope effects calculated with the instanton method

scientific article published on 07 September 2011

Locating Instantons in Many Degrees of Freedom.

scientific article published on 18 February 2011

Low-Temperature Kinetic Isotope Effects in CH3OH + H → CH2OH + H2 Shed Light on the Deuteration of Methanol in Space

scientific article published on 14 October 2019

Model for Acetylene Reduction by Nitrogenase Derived from Density Functional Theory

scientific article published on 01 June 2005

N2Binding to the FeMo-Cofactor of Nitrogenase

Nudged-elastic band used to find reaction coordinates based on the free energy

scientific article published in February 2014

On the Accessible Reaction Channels of Vinyl Gold(I) Species: π- and σ-Pathways.

scientific article published on 7 June 2017

Path length determines the tunneling decay of substituted carbenes

scientific article published on 22 April 2013

Potential energy surface interpolation with neural networks for instanton rate calculations

Proton Affinities of N-Heterocyclic Olefins and Their Implications for Organocatalyst Design

scientific article published on 25 January 2019

QM/MM Free-Energy Perturbation Compared to Thermodynamic Integration and Umbrella Sampling: Application to an Enzymatic Reaction

scientific article (publication date: March 2006)

QM/MM-Simulationen ergeben synergetische Substrat- und Sauerstoffaktivierung in Salicylat-Dioxygenase

Quantum tunneling during interstellar surface-catalyzed formation of water: the reaction H + H2O2 → H2O + OH. ⬇️

scientific article published on 25 November 2016

Rate constants from instanton theory via a microcanonical approach

scientific article published in February 2017

Reaction dynamics on amorphous solid water surfaces using interatomic machine-learned potentials

scientific article published in May 2023

Reaction mechanism of monoamine oxidase from QM/MM calculations.

scientific article published on 8 November 2013

Reaction mechanism of the bicopper enzyme peptidylglycine α-hydroxylating monooxygenase

scientific article published on 25 March 2014

Reaction rates and kinetic isotope effects of H2 + OH → H2O + H. ⬇️

scientific article published in May 2016

Role of Tunneling in the Enzyme Glutamate Mutase

scientific article published on 13 November 2012

Silicate-mediated interstellar water formation: A theoretical study.

scientific article published on 10 November 2018

Superlinearly converging dimer method for transition state search

scientific article published in January 2008

Synergistic Substrate and Oxygen Activation in Salicylate Dioxygenase Revealed by QM/MM Simulations

scientific article published on 24 November 2015

The Fragmentation–Recombination Mechanism of the Enzyme Glutamate Mutase Studied by QM/MM Simulations

scientific article published on 15 June 2011

The Lewis Pair Polymerization of Lactones Using Metal Halides and N-Heterocyclic Olefins: Theoretical Insights.

scientific article published on 15 February 2018

The Stabilizing Effects in Gold Carbene Complexes

scientific article published on 07 May 2015

The ribosome catalyzes peptide bond formation by providing high ionic strength

Theoretical exploration of seleno and tellurophenols as promising alternatives to sulfur ligands for anchoring to gold (111) materials

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

Theory and simulation of atom tunneling in chemical reactions

Thermally Averaged Magnetic Anisotropy Tensors via Machine Learning Based on Gaussian Moments

scientific article published on 09 December 2021

Towards an Understanding of the Workings of Nitrogenase from DFT Calculations

scientific article published on 01 September 2005

Tunneling Rate Constants for H2CO+H on Amorphous Solid Water Surfaces

scientific article published in the Astrophysical Journal

Tunneling Reaction Kinetics for the Hydrogen Abstraction Reaction H + H2S → H2 + HS in the Interstellar Medium

scientific article

Tunneling above the crossover temperature.

scientific article

Tunnelling dominates the reactions of hydrogen atoms with unsaturated alcohols and aldehydes in the dense medium

scientific article published in Astronomy and Astrophysics

Umbrella integration in two or more reaction coordinates

scientific article published in July 2009

Umbrella integration with higher-order correction terms

scientific article published in June 2012

Umbrella sampling

Unraveling the Nature of the Catalytic Power of Fluoroacetate Dehalogenase

Vibrational analysis of methyl cation-Rare gas atom complexes: CH3 +-Rg (Rg = He, Ne, Ar, Kr)

scientific article published on 01 February 2019

List of works by Johannes Kästner

A New Tabu-Search-Based Algorithm for Solvation of Proteins

A Quadratically-Converging Nudged Elastic Band Optimizer

A cryogenic ice setup to simulate carbon atom reactions in interstellar ices

Activation and protonation of dinitrogen at the FeMo cofactor of nitrogenase

Adaptive integration grids in instanton theory improve the numerical accuracy at low temperature

Adsorption of H2 on amorphous solid water studied with molecular dynamics simulations

Ammonia production at the FeMo cofactor of nitrogenase: results from density functional theory.

An Aluminum Fluoride Complex with an Appended Ammonium Salt as an Exceptionally Active Cooperative Catalyst for the Asymmetric Carboxycyanation of Aldehydes.

An algorithm to find minimum free-energy paths using umbrella integration

An anionic molybdenum amidato bisalkyl alkylidyne complex

An embedded cluster study of the formation of water on interstellar dust grains

Analysis of the statistical error in umbrella sampling simulations by umbrella integration

Are different stoichiometries feasible for complexes between lymphotoxin-alpha and tumor necrosis factor receptor 1?

Asymmetric Carboxycyanation of Aldehydes by Cooperative AlF-/Onium Salt Catalysts: from Cyanoformate to KCN as Cyanide Source

Asymmetric Ketone Reduction by Imine Reductases

Atom Tunneling in Chemistry

Atom Tunneling in the Hydroxylation Process of Taurine/α-Ketoglutarate Dioxygenase Identified by Quantum Mechanics/Molecular Mechanics Simulations.

Atom Tunneling in the Water Formation Reaction H2 + OH → H2O + H on an Ice Surface

Atom tunnelling in the reaction NH3+ + H2 → NH4+ + H and its astrochemical relevance.

Averaging Techniques for Reaction Barriers in QM/MM Simulations

Bridging the gap between thermodynamic integration and umbrella sampling provides a novel analysis method: "Umbrella integration".

C(sp3 )-H Bond Activation by Vinylidene Gold(I) Complexes: A Concerted Asynchronous or Stepwise Process?

Calculation of Reaction Rate Constants in the Canonical and Microcanonical Ensemble

Carbonylation of alkyl halides with [Fe(CO)3(NO)]-: in silico identification of a common intermediate

Catalytic Mechanism of Salicylate Dioxygenase: QM/MM Simulations Reveal the Origin of Unexpected Regioselectivity of the Ring Cleavage

ChemShell-a modular software package for QM/MM simulations

Comparison of classical reaction paths and tunneling paths studied with the semiclassical instanton theory

DL-FIND: an open-source geometry optimizer for atomistic simulations.

Der Tunneleffekt von Atomen in der Chemie

Deuterium Enrichment of Interstellar Methanol Explained by Atom Tunneling

Double Regioselective Asymmetric C-Allylation of Isoxazolinones: Iridium-Catalyzed N-Allylation Followed by an Aza-Cope Rearrangement

Dual-Level Approach to Instanton Theory

Ectodomain orientation, conformational plasticity and oligomerization of ErbB1 receptors investigated by molecular dynamics.

Ein Aluminium-Fluorid-Komplex mit gekoppelter Ammonium-Einheit als außergewöhnlich aktiver kooperativer Katalysator in der asymmetrischen Carboxycyanierung von Aldehyden

Erratum: "Reaction rates and kinetic isotope effects of H2 + OH → H2O + H" [J. Chem. Phys. 144, 174303 (2016)].

Exploiting QM/MM Capabilities in Geometry Optimization: A Microiterative Approach Using Electrostatic Embedding

Fast and Sample-Efficient Interatomic Neural Network Potentials for Molecules and Materials Based on Gaussian Moments

Fe or FeNO Catalysis? A Quantum Chemical Investigation of the [Fe(CO)3(NO)]−-Catalyzed Cloke-Wilson Rearrangement

Finite-temperature effects in enzymatic reactions — Insights from QM/MM free-energy simulations

Formation of the prebiotic molecule NH2CHO on astronomical amorphous solid water surfaces: accurate tunneling rate calculations. ⬇️

Gaussian Process Regression for Minimum Energy Path Optimization and Transition State Search

Gaussian process regression for geometry optimization

Gaussian process regression for transition state search

Geometry Optimization in Internal Coordinates Based on Gaussian Process Regression: Comparison of Two Approaches

Gold(I) Vinylidene Complexes as Reactive Intermediates and Their Tendency to π-Backbond

High Oxidation State Molybdenum N-Heterocyclic Carbene Alkylidyne Complexes: Synthesis, Mechanistic Studies, and Reactivity

How maltose influences structural changes to bind to maltose-binding protein: results from umbrella sampling simulation

Human epidermal growth factor receptor (EGFR) aligned on the plasma membrane adopts key features of Drosophila EGFR asymmetry

Hydrogen-Atom Tunneling Could Contribute to H2 Formation in Space

Hydrogenation and Deuteration of C2H2and C2H4on Cold Grains: A Clue to the Formation Mechanism of C2H6with Astronomical Interest ⬇️

Importance of tunneling in H-abstraction reactions by OH radicals ⬇️

Influence of Surface and Bulk Water Ice on the Reactivity of a Water-forming Reaction

Influence of the Environment on the Oxidative Deamination of p-Substituted Benzylamines in Monoamine Oxidase

Instanton rate constant calculations close to and above the crossover temperature

Instanton rate constant calculations using interpolated potential energy surfaces in nonredundant, rotationally and translationally invariant coordinates

Isomers in Interstellar Environments. I. The Case of Z- and E-cyanomethanimine

Kinetic isotope effects calculated with the instanton method

Locating Instantons in Many Degrees of Freedom.

Low-Temperature Kinetic Isotope Effects in CH3OH + H → CH2OH + H2 Shed Light on the Deuteration of Methanol in Space

Model for Acetylene Reduction by Nitrogenase Derived from Density Functional Theory

N2Binding to the FeMo-Cofactor of Nitrogenase

Nudged-elastic band used to find reaction coordinates based on the free energy

On the Accessible Reaction Channels of Vinyl Gold(I) Species: π- and σ-Pathways.

Path length determines the tunneling decay of substituted carbenes

Potential energy surface interpolation with neural networks for instanton rate calculations

Proton Affinities of N-Heterocyclic Olefins and Their Implications for Organocatalyst Design

QM/MM Free-Energy Perturbation Compared to Thermodynamic Integration and Umbrella Sampling: Application to an Enzymatic Reaction

QM/MM-Simulationen ergeben synergetische Substrat- und Sauerstoffaktivierung in Salicylat-Dioxygenase

Quantum tunneling during interstellar surface-catalyzed formation of water: the reaction H + H2O2 → H2O + OH. ⬇️

Rate constants from instanton theory via a microcanonical approach

Reaction dynamics on amorphous solid water surfaces using interatomic machine-learned potentials

Reaction mechanism of monoamine oxidase from QM/MM calculations.

Reaction mechanism of the bicopper enzyme peptidylglycine α-hydroxylating monooxygenase

Reaction rates and kinetic isotope effects of H2 + OH → H2O + H. ⬇️

Role of Tunneling in the Enzyme Glutamate Mutase

Silicate-mediated interstellar water formation: A theoretical study.

Superlinearly converging dimer method for transition state search

Synergistic Substrate and Oxygen Activation in Salicylate Dioxygenase Revealed by QM/MM Simulations

The Fragmentation–Recombination Mechanism of the Enzyme Glutamate Mutase Studied by QM/MM Simulations