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Samuel Genheden

Showing results (21-30 of 66) with videos related to

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Journal of Chemical Information and Modeling|August 3, 2021
Clustering of Synthetic Routes Using Tree Edit DistanceSamuel Genheden, Ola Engkvist, Esben Bjerrum
Journal of Chemical Information and Modeling|March 23, 2011
Binding affinities of factor Xa inhibitors estimated by thermodynamic integration and MM/GBSASamuel Genheden, Ingemar Nilsson, Ulf Ryde
Journal of Chemical Theory and Computation|November 19, 2015
Conformational Entropies and Order Parameters: Convergence, Reproducibility, and TransferabilitySamuel Genheden, Mikael Akke, Ulf Ryde
Journal of Chemical Information and Modeling|September 30, 2014
A large-scale test of free-energy simulation estimates of protein-ligand binding affinitiesPaulius Mikulskis, Samuel Genheden, Ulf Ryde
Journal of Molecular Modeling|May 30, 2014
Effect of explicit water molecules on ligand-binding affinities calculated with the MM/GBSA approachPaulius Mikulskis, Samuel Genheden, Ulf Ryde
Journal of Chemical Information and Modeling|March 24, 2023
AiZynthTrain: Robust, Reproducible, and Extensible Pipelines for Training Synthesis Prediction ModelsSamuel Genheden, Per-Ola Norrby, Ola Engkvist
Chemical Science|July 16, 2025
Human-guided synthesis planning <i>via</i> promptingAnnie M Westerlund, Lakshidaa Saigiridharan, Samuel Genheden
Journal of Computational Chemistry|March 8, 2012
A semiempirical approach to ligand-binding affinities: dependence on the Hamiltonian and correctionsPaulius Mikulskis, Samuel Genheden, Karin Wichmann, et al.
Journal of Chemical Information and Modeling|October 28, 2017
Can System Truncation Speed up Ligand-Binding Calculations with Periodic Free-Energy Simulations?Francesco Manzoni, Jon Uranga, Samuel Genheden, et al.
Interdisciplinary Sciences, Computational Life Sciences|July 20, 2010
Estimates of ligand-binding affinities supported by quantum mechanical methodsPär Söderhjelm, Jacob Kongsted, Samuel Genheden, et al.
Pageof 7

Showing results (21-30 of 66) with videos related to

Sort By:
Pageof 7
Journal of Chemical Information and Modeling|August 3, 2021
Clustering of Synthetic Routes Using Tree Edit DistanceSamuel Genheden, Ola Engkvist, Esben Bjerrum
Journal of Chemical Information and Modeling|March 23, 2011
Binding affinities of factor Xa inhibitors estimated by thermodynamic integration and MM/GBSASamuel Genheden, Ingemar Nilsson, Ulf Ryde
Journal of Chemical Theory and Computation|November 19, 2015
Conformational Entropies and Order Parameters: Convergence, Reproducibility, and TransferabilitySamuel Genheden, Mikael Akke, Ulf Ryde
Journal of Chemical Information and Modeling|September 30, 2014
A large-scale test of free-energy simulation estimates of protein-ligand binding affinitiesPaulius Mikulskis, Samuel Genheden, Ulf Ryde
Journal of Molecular Modeling|May 30, 2014
Effect of explicit water molecules on ligand-binding affinities calculated with the MM/GBSA approachPaulius Mikulskis, Samuel Genheden, Ulf Ryde
Journal of Chemical Information and Modeling|March 24, 2023
AiZynthTrain: Robust, Reproducible, and Extensible Pipelines for Training Synthesis Prediction ModelsSamuel Genheden, Per-Ola Norrby, Ola Engkvist
Chemical Science|July 16, 2025
Human-guided synthesis planning <i>via</i> promptingAnnie M Westerlund, Lakshidaa Saigiridharan, Samuel Genheden
Journal of Computational Chemistry|March 8, 2012
A semiempirical approach to ligand-binding affinities: dependence on the Hamiltonian and correctionsPaulius Mikulskis, Samuel Genheden, Karin Wichmann, et al.
Journal of Chemical Information and Modeling|October 28, 2017
Can System Truncation Speed up Ligand-Binding Calculations with Periodic Free-Energy Simulations?Francesco Manzoni, Jon Uranga, Samuel Genheden, et al.
Interdisciplinary Sciences, Computational Life Sciences|July 20, 2010
Estimates of ligand-binding affinities supported by quantum mechanical methodsPär Söderhjelm, Jacob Kongsted, Samuel Genheden, et al.
Pageof 7