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Lennard Böselt

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

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Physical Chemistry Chemical Physics : PCCP|September 15, 2022
Graph-convolutional neural networks for (QM)ML/MM molecular dynamics simulationsAlbert Hofstetter, Lennard Böselt, Sereina Riniker
Journal of Chemical Theory and Computation|January 12, 2023
Regularized by Physics: Graph Neural Network Parametrized Potentials for the Description of Intermolecular InteractionsMoritz Thürlemann, Lennard Böselt, Sereina Riniker
Journal of Chemical Theory and Computation|April 5, 2021
Machine Learning in QM/MM Molecular Dynamics Simulations of Condensed-Phase SystemsLennard Böselt, Moritz Thürlemann, Sereina Riniker
Journal of Chemical Theory and Computation|February 3, 2022
Learning Atomic Multipoles: Prediction of the Electrostatic Potential with Equivariant Graph Neural NetworksMoritz Thürlemann, Lennard Böselt, Sereina Riniker
Physical Chemistry Chemical Physics : PCCP|December 22, 2022
Improving the IR spectra alignment algorithm with spectra deconvolution and combination with Raman or VCD spectroscopyLennard Böselt, Roy Aerts, Wouter Herrebout, et al.
Chimia|December 30, 2019
Machine Learning with and for Molecular Dynamics SimulationsSereina Riniker, Shuzhe Wang, Patrick Bleiziffer, et al.
Current Opinion in Structural Biology|September 17, 2021
Recent developments in multiscale free energy simulationsEmilia P Barros, Benjamin Ries, Lennard Böselt, et al.
Analytical Chemistry|May 26, 2020
Determining the Regiochemistry and Relative Stereochemistry of Small and Druglike Molecules Using an Alignment Algorithm for Infrared SpectraLennard Böselt, Reinhard Dötzer, Sandra Steiner, et al.
Journal of Chemical Information and Modeling|March 28, 2019
Determination of Absolute Stereochemistry of Flexible Molecules Using a Vibrational Circular Dichroism Spectra Alignment AlgorithmLennard Böselt, Dominik Sidler, Tobias Kittelmann, et al.
Journal of the American Chemical Society|July 2, 2021
Mutanobactin D from the Human Microbiome: Total Synthesis, Configurational Assignment, and Biological EvaluationFelix Pultar, Moritz E Hansen, Susanne Wolfrum, et al.
Pageof 1

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

Sort By:
Pageof 1
Physical Chemistry Chemical Physics : PCCP|September 15, 2022
Graph-convolutional neural networks for (QM)ML/MM molecular dynamics simulationsAlbert Hofstetter, Lennard Böselt, Sereina Riniker
Journal of Chemical Theory and Computation|January 12, 2023
Regularized by Physics: Graph Neural Network Parametrized Potentials for the Description of Intermolecular InteractionsMoritz Thürlemann, Lennard Böselt, Sereina Riniker
Journal of Chemical Theory and Computation|April 5, 2021
Machine Learning in QM/MM Molecular Dynamics Simulations of Condensed-Phase SystemsLennard Böselt, Moritz Thürlemann, Sereina Riniker
Journal of Chemical Theory and Computation|February 3, 2022
Learning Atomic Multipoles: Prediction of the Electrostatic Potential with Equivariant Graph Neural NetworksMoritz Thürlemann, Lennard Böselt, Sereina Riniker
Physical Chemistry Chemical Physics : PCCP|December 22, 2022
Improving the IR spectra alignment algorithm with spectra deconvolution and combination with Raman or VCD spectroscopyLennard Böselt, Roy Aerts, Wouter Herrebout, et al.
Chimia|December 30, 2019
Machine Learning with and for Molecular Dynamics SimulationsSereina Riniker, Shuzhe Wang, Patrick Bleiziffer, et al.
Current Opinion in Structural Biology|September 17, 2021
Recent developments in multiscale free energy simulationsEmilia P Barros, Benjamin Ries, Lennard Böselt, et al.
Analytical Chemistry|May 26, 2020
Determining the Regiochemistry and Relative Stereochemistry of Small and Druglike Molecules Using an Alignment Algorithm for Infrared SpectraLennard Böselt, Reinhard Dötzer, Sandra Steiner, et al.
Journal of Chemical Information and Modeling|March 28, 2019
Determination of Absolute Stereochemistry of Flexible Molecules Using a Vibrational Circular Dichroism Spectra Alignment AlgorithmLennard Böselt, Dominik Sidler, Tobias Kittelmann, et al.
Journal of the American Chemical Society|July 2, 2021
Mutanobactin D from the Human Microbiome: Total Synthesis, Configurational Assignment, and Biological EvaluationFelix Pultar, Moritz E Hansen, Susanne Wolfrum, et al.
Pageof 1