Chris Oostenbrink

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Austria

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Articles (28)

Umbrella Refinement of Ensembles—An Alternative View of Ensemble Optimization

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Year:

2025

A Robust and Versatile QM/MM Interface for Molecular Dynamics in GROMOS

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Year:

2025

Alchemical Free-Energy Calculations at Quantum-Chemical Precision

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Year:

2025

Diluting humic substances in water in molecular dynamics simulations: Are aggregates stable?

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Year:

2025

Combining simulations and experiments – a perspective on maximum entropy methods

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Year:

2025

The Effect of Microwaves on Protein Structure: Molecular Dynamics Approach

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Year:

2024

Molecular cloning, characterisation and molecular modelling of two novel T-synthases from mollusc origin

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Year:

2024

Methods for Classical-Mechanical Molecular Simulation in Chemistry: Achievements, Limitations, Perspectives

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Year:

2024

Caspase-Based Fusion Protein Technology: Substrate Cleavability Described by Computational Modeling and Simulation

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Year:

2024

On the Validation of Protein Force Fields Based on Structural Criteria

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Year:

2024

Engineering A‐type Dye‐Decolorizing Peroxidases by Modification of a Conserved Glutamate Residue

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Year:

2024

Guidelines for Free-Energy Calculations Involving Charge Changes

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Year:

2024

Conformational dependence of chemical shifts in the proline rich region of TAU protein

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Year:

2024

Status and Prospects of Molecular Simulations for Drug Discovery

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Year:

2024

Keeping the Distance: Activity Control in Solid-Supported Sucrose Phosphorylase by a Rigid α-Helical Linker of Tunable Spacer Length

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Year:

2024

A Computational Pipeline Observes the Flexibility and Dynamics of Plant Cytochrome P450 Binding Sites

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Year:

2024

Stability Assessment in Aqueous and Organic Solvents of Metal–Organic Framework PCN 333 Nanoparticles through a Combination of Physicochemical Characterization and Computational Simulations

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Year:

2024

Insights into the Binding Mode of Lipid A to the Anti-lipopolysaccharide Factor ALFPm3 from Penaeus monodon: An In Silico Study through MD Simulations

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Year:

2023

Exploring the Macroscopic Properties of Humic Substances Using Modeling and Molecular Simulations

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Year:

2023

Understanding the riddle of amine oxidase flavoenzyme reactivity on the stereoisomers of <i>N</i>‐methyl‐dopa and <i>N</i>‐methyl‐tyrosine

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Year:

2023

Flexible Gaussian Accelerated Molecular Dynamics to Enhance Biological Sampling

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Year:

2023

Accelerated Enveloping Distribution Sampling to Probe the Presence of Water Molecules

Article Link

Year:

2023

Accelerated Enveloping Distribution Sampling (AEDS) Allows for Efficient Sampling of Orthogonal Degrees of Freedom

Article Link

Year:

2023

BuRNN: Buffer Region Neural Network Approach for Polarizable-Embedding Neural Network/Molecular Mechanics Simulations

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Year:

2022

Identification of Activating Mutations in the Transmembrane and Extracellular Domains of EGFR

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Year:

2022

Inhibition of the Peroxygenase Lytic Polysaccharide Monooxygenase by Carboxylic Acids and Amino Acids

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Year:

2022

On the effects of induced polarizability at the water–graphene interface via classical charge-on-spring models

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Year:

2022

Fighting Against Bacterial Lipopolysaccharide-Caused Infections through Molecular Dynamics Simulations: A Review

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Year:

2021

Collaborators (17)

Chao Zhong

Graz University of Technology (90000)

AUSTRIA

Philipp Marquetand

Universität Wien

AUSTRIA

Inmaculada Ortiz

Professor

Universidad de Cantabria

SPAIN

Daniel Kracher

AUSTRIA

Alan Mark

Professor

University of Queensland

AUSTRALIA

Silvia Wallner

Graz University of Technology (90000)

AUSTRIA

Urban Bren

SLOVENIA

Julia Westermayr

Assistant Professor

Leipzig University

GERMANY

Nico Lingg

Lecturer

Fachhochschule Campus Wien

AUSTRIA

Gabriel Moncalian

SPAIN

Alpesh MALDE

Griffith University

AUSTRALIA

Erika Staudacher

University of Natural Resources and Life Sciences

AUSTRIA

Clemens Peterbauer

AUSTRIA

Michael W. Traxlmayr

University of Natural Resources and Life Sciences

AUSTRIA

Christian Obinger

University of Natural Resources and Life Sciences

AUSTRIA

Yerko Ignacio Escalona Balboa

University of Natural Resources and Life Sciences

AUSTRIA

Reingard Grabherr

Universität für Bodenkultur Wien

AUSTRIA

Chris Oostenbrink

Research Interests

Explore related searches

Contact this professor

Articles (28)

Umbrella Refinement of Ensembles—An Alternative View of Ensemble Optimization

A Robust and Versatile QM/MM Interface for Molecular Dynamics in GROMOS

Alchemical Free-Energy Calculations at Quantum-Chemical Precision

Diluting humic substances in water in molecular dynamics simulations: Are aggregates stable?

Combining simulations and experiments – a perspective on maximum entropy methods

The Effect of Microwaves on Protein Structure: Molecular Dynamics Approach

Molecular cloning, characterisation and molecular modelling of two novel T-synthases from mollusc origin

Methods for Classical-Mechanical Molecular Simulation in Chemistry: Achievements, Limitations, Perspectives

Caspase-Based Fusion Protein Technology: Substrate Cleavability Described by Computational Modeling and Simulation

On the Validation of Protein Force Fields Based on Structural Criteria

Engineering A‐type Dye‐Decolorizing Peroxidases by Modification of a Conserved Glutamate Residue

Guidelines for Free-Energy Calculations Involving Charge Changes

Conformational dependence of chemical shifts in the proline rich region of TAU protein

Status and Prospects of Molecular Simulations for Drug Discovery

Keeping the Distance: Activity Control in Solid-Supported Sucrose Phosphorylase by a Rigid α-Helical Linker of Tunable Spacer Length

A Computational Pipeline Observes the Flexibility and Dynamics of Plant Cytochrome P450 Binding Sites

Stability Assessment in Aqueous and Organic Solvents of Metal–Organic Framework PCN 333 Nanoparticles through a Combination of Physicochemical Characterization and Computational Simulations

Insights into the Binding Mode of Lipid A to the Anti-lipopolysaccharide Factor ALFPm3 from Penaeus monodon: An In Silico Study through MD Simulations

Exploring the Macroscopic Properties of Humic Substances Using Modeling and Molecular Simulations

Understanding the riddle of amine oxidase flavoenzyme reactivity on the stereoisomers of <i>N</i>‐methyl‐dopa and <i>N</i>‐methyl‐tyrosine

Flexible Gaussian Accelerated Molecular Dynamics to Enhance Biological Sampling

Accelerated Enveloping Distribution Sampling to Probe the Presence of Water Molecules

Accelerated Enveloping Distribution Sampling (AEDS) Allows for Efficient Sampling of Orthogonal Degrees of Freedom

BuRNN: Buffer Region Neural Network Approach for Polarizable-Embedding Neural Network/Molecular Mechanics Simulations

Identification of Activating Mutations in the Transmembrane and Extracellular Domains of EGFR

Inhibition of the Peroxygenase Lytic Polysaccharide Monooxygenase by Carboxylic Acids and Amino Acids

On the effects of induced polarizability at the water–graphene interface via classical charge-on-spring models

Fighting Against Bacterial Lipopolysaccharide-Caused Infections through Molecular Dynamics Simulations: A Review

Collaborators (17)

Chao Zhong

Philipp Marquetand

Inmaculada Ortiz

Daniel Kracher

Alan Mark

Silvia Wallner

Urban Bren

Julia Westermayr

Nico Lingg

Gabriel Moncalian

Alpesh MALDE

Erika Staudacher

Clemens Peterbauer

Michael W. Traxlmayr

Christian Obinger

Yerko Ignacio Escalona Balboa

Reingard Grabherr

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