Gerhard König

University Name

Austria

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Articles (16)

Optimizing Absolute Binding Free Energy Calculations for Production Usage

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Year:

2025

Basic Stability Tests of Machine Learning Potentials for Molecular Simulations in Computational Drug Discovery

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Year:

2025

Evaluation of Machine Learning/Molecular Mechanics End-State Corrections with Mechanical Embedding to Calculate Relative Protein–Ligand Binding Free Energies

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Year:

2025

Finding suitable biobased solvents for extractions from water

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Year:

2025

Understanding the Catalytic Efficiency of Two Polyester Degrading Enzymes: An Experimental and Theoretical Investigation

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Year:

2024

Concentration-dependent inhibition of mesophilic PETases on poly(ethylene terephthalate) can be eliminated by enzyme engineering

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Year:

2023

Cover Feature: Concentration‐Dependent Inhibition of Mesophilic PETases on Poly(ethylene terephthalate) Can Be Eliminated by Enzyme Engineering (ChemSusChem 8/2023)

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Year:

2023

Investigation of the Impact of Saccharides on the Relative Activity of Trypsin and Catalase after Droplet and Spray Drying

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Year:

2023

Sourcing thermotolerant poly(ethylene terephthalate) hydrolase scaffolds from natural diversity

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Year:

2022

Comparative performance of PETase as a function of reaction conditions, substrate properties, and product accumulation

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Year:

2022

Discovery, characterization, and metabolic engineering of Rieske non-heme iron monooxygenases for guaiacol O-demethylation

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Year:

2022

Testing and optimizing the drude polarizable force field for blocked amino acids based on high-level quantum-mechanical energy surfaces

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Year:

2022

Relative free-energy calculations for scaffold hopping-type transformations with an automated RE-EDS sampling procedure

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Year:

2022

Mechanistic details of the actinobacterial lyase-catalyzed degradation reaction of 2-hydroxyisobutyryl-CoA

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Year:

2022

n‐Butanol: an ecologically and economically viable extraction solvent for isolating polar products from aqueous solutions

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Year:

2021

Rational prioritization strategy allows the design of macrolide derivatives that overcome antibiotic resistance

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Year:

2021

Collaborators (6)

Paul Cox

Academic, Professor, Professor of Materials Chemistry

University of Portsmouth

UNITED KINGDOM

Luisana Avilan

University of Portsmouth

UNITED KINGDOM

Andy Pickford

Academic, Professor, Professor of Molecular Biophysics

University of Portsmouth

UNITED KINGDOM

Joana T. Pinto

AUSTRIA

Amrit Paudel

Associate Professor

Graz University of Technology

AUSTRIA

Stefan Boresch

Universität Wien

AUSTRIA

Gerhard König

Research Interests

Explore related searches

Contact this professor

Articles (16)

Optimizing Absolute Binding Free Energy Calculations for Production Usage

Basic Stability Tests of Machine Learning Potentials for Molecular Simulations in Computational Drug Discovery

Evaluation of Machine Learning/Molecular Mechanics End-State Corrections with Mechanical Embedding to Calculate Relative Protein–Ligand Binding Free Energies

Finding suitable biobased solvents for extractions from water

Understanding the Catalytic Efficiency of Two Polyester Degrading Enzymes: An Experimental and Theoretical Investigation

Concentration-dependent inhibition of mesophilic PETases on poly(ethylene terephthalate) can be eliminated by enzyme engineering

Cover Feature: Concentration‐Dependent Inhibition of Mesophilic PETases on Poly(ethylene terephthalate) Can Be Eliminated by Enzyme Engineering (ChemSusChem 8/2023)

Investigation of the Impact of Saccharides on the Relative Activity of Trypsin and Catalase after Droplet and Spray Drying

Sourcing thermotolerant poly(ethylene terephthalate) hydrolase scaffolds from natural diversity

Comparative performance of PETase as a function of reaction conditions, substrate properties, and product accumulation

Discovery, characterization, and metabolic engineering of Rieske non-heme iron monooxygenases for guaiacol O-demethylation

Testing and optimizing the drude polarizable force field for blocked amino acids based on high-level quantum-mechanical energy surfaces

Relative free-energy calculations for scaffold hopping-type transformations with an automated RE-EDS sampling procedure

Mechanistic details of the actinobacterial lyase-catalyzed degradation reaction of 2-hydroxyisobutyryl-CoA

n‐Butanol: an ecologically and economically viable extraction solvent for isolating polar products from aqueous solutions

Rational prioritization strategy allows the design of macrolide derivatives that overcome antibiotic resistance

Collaborators (6)

Paul Cox

Luisana Avilan

Andy Pickford

Joana T. Pinto

Amrit Paudel

Stefan Boresch

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