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Marcus Wieder

Showing results (1-10 of 27) with videos related to

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Journal of Chemical Theory and Computation|June 14, 2021
Dummy Atoms in Alchemical Free Energy CalculationsMarkus Fleck, Marcus Wieder, Stefan Boresch
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
Frontiers in Chemistry|March 6, 2023
Protex-A Python utility for proton exchange in molecular dynamics simulationsFlorian Joerg, Marcus Wieder, Christian Schröder
Chemical Science|September 27, 2021
Fitting quantum machine learning potentials to experimental free energy data: predicting tautomer ratios in solutionMarcus Wieder, Josh Fass, John D Chodera
Journal of Chemical Information and Modeling|September 11, 2025
Transferable Neural Network Potentials and Condensed Phase PropertiesAnna Katharina Picha, Marcus Wieder, Stefan Boresch
Frontiers in Chemistry|June 20, 2022
Improving Small Molecule pK <sub><i>a</i></sub> Prediction Using Transfer Learning With Graph Neural NetworksFritz Mayr, Marcus Wieder, Oliver Wieder, et al.
Natural Product Communications|December 15, 2018
Pharmacophore Models Derived From Molecular Dynamics Simulations of Protein-Ligand Complexes: A Case StudyMarcus Wieder, Ugo Perricone, Thomas Seidel, et al.
Journal of Computational Chemistry|April 29, 2022
Alchemical free energy simulations without speed limits. A generic framework to calculate free energy differences independent of the underlying molecular dynamics programMarcus Wieder, Markus Fleck, Benedict Braunsfeld, et al.
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.
Monatshefte Fur Chemie|April 13, 2016
Comparing pharmacophore models derived from crystal structures and from molecular dynamics simulationsMarcus Wieder, Ugo Perricone, Thomas Seidel, et al.
Pageof 3

Showing results (1-10 of 27) with videos related to

Sort By:
Pageof 3
Journal of Chemical Theory and Computation|June 14, 2021
Dummy Atoms in Alchemical Free Energy CalculationsMarkus Fleck, Marcus Wieder, Stefan Boresch
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
Frontiers in Chemistry|March 6, 2023
Protex-A Python utility for proton exchange in molecular dynamics simulationsFlorian Joerg, Marcus Wieder, Christian Schröder
Chemical Science|September 27, 2021
Fitting quantum machine learning potentials to experimental free energy data: predicting tautomer ratios in solutionMarcus Wieder, Josh Fass, John D Chodera
Journal of Chemical Information and Modeling|September 11, 2025
Transferable Neural Network Potentials and Condensed Phase PropertiesAnna Katharina Picha, Marcus Wieder, Stefan Boresch
Frontiers in Chemistry|June 20, 2022
Improving Small Molecule pK <sub><i>a</i></sub> Prediction Using Transfer Learning With Graph Neural NetworksFritz Mayr, Marcus Wieder, Oliver Wieder, et al.
Natural Product Communications|December 15, 2018
Pharmacophore Models Derived From Molecular Dynamics Simulations of Protein-Ligand Complexes: A Case StudyMarcus Wieder, Ugo Perricone, Thomas Seidel, et al.
Journal of Computational Chemistry|April 29, 2022
Alchemical free energy simulations without speed limits. A generic framework to calculate free energy differences independent of the underlying molecular dynamics programMarcus Wieder, Markus Fleck, Benedict Braunsfeld, et al.
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.
Monatshefte Fur Chemie|April 13, 2016
Comparing pharmacophore models derived from crystal structures and from molecular dynamics simulationsMarcus Wieder, Ugo Perricone, Thomas Seidel, et al.
Pageof 3