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Johannes Karwounopoulos

Showing results (1-10 of 9) with videos related to

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Frontiers in Molecular Biosciences|September 23, 2022
Relative binding free energy calculations with transformato: A molecular dynamics engine-independent toolJohannes Karwounopoulos, Marcus Wieder, Stefan Boresch
Journal of Chemical Theory and Computation|August 24, 2023
Calculations of Absolute Solvation Free Energies with Transformato─Application to the FreeSolv Database Using the CGenFF Force FieldJohannes Karwounopoulos, Åsmund Kaupang, Marcus Wieder, et al.
Journal of Chemical Information and Modeling|February 24, 2026
ChemTorch: A Deep Learning Framework for Benchmarking and Developing Chemical Reaction Property Prediction ModelsJasper De Landsheere, Anton Zamyatin, Johannes Karwounopoulos, et al.
Molecules (Basel, Switzerland)|February 22, 2018
The Lewis Pair Polymerization of Lactones Using Metal Halides and N-Heterocyclic Olefins: Theoretical InsightsJan Meisner, Johannes Karwounopoulos, Patrick Walther, et al.
Digital Discovery|September 29, 2025
Graph-based prediction of reaction barrier heights with on-the-fly prediction of transition statesJohannes Karwounopoulos, Jasper De Landsheere, Leonard Galustian, et al.
Digital Discovery|November 5, 2025
GoFlow: efficient transition state geometry prediction with flow matching and E(3)-equivariant neural networksLeonard Galustian, Konstantin Mark, Johannes Karwounopoulos, et al.
Journal of Chemical Theory and Computation|March 25, 2024
Reweighting from Molecular Mechanics Force Fields to the ANI-2x Neural Network PotentialSara Tkaczyk, Johannes Karwounopoulos, Andreas Schöller, et al.
Journal of Chemical Theory and Computation|January 3, 2025
Evaluation of Machine Learning/Molecular Mechanics End-State Corrections with Mechanical Embedding to Calculate Relative Protein-Ligand Binding Free EnergiesJohannes Karwounopoulos, Mateusz Bieniek, Zhiyi Wu, et al.
The Journal of Physical Chemistry. B|July 8, 2024
Insights and Challenges in Correcting Force Field Based Solvation Free Energies Using a Neural Network PotentialJohannes Karwounopoulos, Zhiyi Wu, Sara Tkaczyk, et al.
Pageof 1

Showing results (1-10 of 9) with videos related to

Sort By:
Pageof 1
Frontiers in Molecular Biosciences|September 23, 2022
Relative binding free energy calculations with transformato: A molecular dynamics engine-independent toolJohannes Karwounopoulos, Marcus Wieder, Stefan Boresch
Journal of Chemical Theory and Computation|August 24, 2023
Calculations of Absolute Solvation Free Energies with Transformato─Application to the FreeSolv Database Using the CGenFF Force FieldJohannes Karwounopoulos, Åsmund Kaupang, Marcus Wieder, et al.
Journal of Chemical Information and Modeling|February 24, 2026
ChemTorch: A Deep Learning Framework for Benchmarking and Developing Chemical Reaction Property Prediction ModelsJasper De Landsheere, Anton Zamyatin, Johannes Karwounopoulos, et al.
Molecules (Basel, Switzerland)|February 22, 2018
The Lewis Pair Polymerization of Lactones Using Metal Halides and N-Heterocyclic Olefins: Theoretical InsightsJan Meisner, Johannes Karwounopoulos, Patrick Walther, et al.
Digital Discovery|September 29, 2025
Graph-based prediction of reaction barrier heights with on-the-fly prediction of transition statesJohannes Karwounopoulos, Jasper De Landsheere, Leonard Galustian, et al.
Digital Discovery|November 5, 2025
GoFlow: efficient transition state geometry prediction with flow matching and E(3)-equivariant neural networksLeonard Galustian, Konstantin Mark, Johannes Karwounopoulos, et al.
Journal of Chemical Theory and Computation|March 25, 2024
Reweighting from Molecular Mechanics Force Fields to the ANI-2x Neural Network PotentialSara Tkaczyk, Johannes Karwounopoulos, Andreas Schöller, et al.
Journal of Chemical Theory and Computation|January 3, 2025
Evaluation of Machine Learning/Molecular Mechanics End-State Corrections with Mechanical Embedding to Calculate Relative Protein-Ligand Binding Free EnergiesJohannes Karwounopoulos, Mateusz Bieniek, Zhiyi Wu, et al.
The Journal of Physical Chemistry. B|July 8, 2024
Insights and Challenges in Correcting Force Field Based Solvation Free Energies Using a Neural Network PotentialJohannes Karwounopoulos, Zhiyi Wu, Sara Tkaczyk, et al.
Pageof 1