Marcus Wieder

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Universität Wien

Austria

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Tautomeric form of ligands in the binding pocket of proteins

Open Date: 2018-09-01

Close Date: 2020-04-01

Articles (11)

Reweighting from Molecular Mechanics Force Fields to the ANI-2x Neural Network Potential

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Year:

2024

Protex—A Python utility for proton exchange in molecular dynamics simulations

Article Link

Year:

2023

Calculations of Absolute Solvation Free Energies with Transformato─Application to the FreeSolv Database Using the CGenFF Force Field

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Year:

2023

Relative binding free energy calculations with transformato: A molecular dynamics engine-independent tool

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Year:

2022

Alchemical free energy simulations without speed limits. A generic framework to calculate free energy differences independent of the underlying molecular dynamics program

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Year:

2022

POLθ processes ssDNA gaps and promotes replication fork progression in BRCA1-deficient cells

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Year:

2022

Improving Small Molecule pKa Prediction Using Transfer Learning With Graph Neural Networks

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Year:

2022

Synthesis and dopamine receptor binding of dihydrexidine and SKF 38393 catecholamine-based analogues

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Year:

2021

Dummy Atoms in Alchemical Free Energy Calculations

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Year:

2021

Improved Lipophilicity and Aqueous Solubility Prediction with Composite Graph Neural Networks

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Year:

2021

Fitting quantum machine learning potentials to experimental free energy data: predicting tautomer ratios in solution

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Year:

2021

Collaborators (7)

Thierry Langer

Universität Wien

AUSTRIA

Martin Zehl

Universität Wien

AUSTRIA

Christian Schröder

Universität Wien

AUSTRIA

Florian Jörg

Universität Wien

AUSTRIA

Andreas Schöller

Universität Wien

AUSTRIA

Christophe Meyer

Head of Molecular Modeling and Chemoinformatics

Institut de recherches Servier

FRANCE

Stefan Boresch

Universität Wien

AUSTRIA

Marcus Wieder

Research Interests

Explore related searches

Contact this professor

Recent Grants

Articles (11)

Reweighting from Molecular Mechanics Force Fields to the ANI-2x Neural Network Potential

Protex—A Python utility for proton exchange in molecular dynamics simulations

Calculations of Absolute Solvation Free Energies with Transformato─Application to the FreeSolv Database Using the CGenFF Force Field

Relative binding free energy calculations with transformato: A molecular dynamics engine-independent tool

Alchemical free energy simulations without speed limits. A generic framework to calculate free energy differences independent of the underlying molecular dynamics program

POLθ processes ssDNA gaps and promotes replication fork progression in BRCA1-deficient cells

Improving Small Molecule pKa Prediction Using Transfer Learning With Graph Neural Networks

Synthesis and dopamine receptor binding of dihydrexidine and SKF 38393 catecholamine-based analogues

Dummy Atoms in Alchemical Free Energy Calculations

Improved Lipophilicity and Aqueous Solubility Prediction with Composite Graph Neural Networks

Fitting quantum machine learning potentials to experimental free energy data: predicting tautomer ratios in solution

Collaborators (7)

Thierry Langer

Martin Zehl

Christian Schröder

Florian Jörg

Andreas Schöller

Christophe Meyer

Stefan Boresch

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