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Adrian E Roitberg

Showing results (61-70 of 121) with videos related to

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The Journal of Physical Chemistry. B|January 12, 2011
Nonadiabatic excited-state molecular dynamics modeling of photoinduced dynamics in conjugated moleculesTammie Nelson, Sebastian Fernandez-Alberti, Vladimir Chernyak, et al.
The Journal of Chemical Physics|July 3, 2015
On the analysis and comparison of conformer-specific essential dynamics upon ligand binding to a proteinMarcos Grosso, Adrian Kalstein, Gustavo Parisi, et al.
Journal of Chemical Information and Modeling|June 23, 2020
TorchANI: A Free and Open Source PyTorch-Based Deep Learning Implementation of the ANI Neural Network PotentialsXiang Gao, Farhad Ramezanghorbani, Olexandr Isayev, et al.
Annual Review of Analytical Chemistry (Palo Alto, Calif.)|April 9, 2013
Structures of biomolecular ions in the gas phase probed by infrared light sourcesCorey N Stedwell, Johan F Galindo, Adrian E Roitberg, et al.
Journal of Chemical Theory and Computation|July 18, 2019
Fast Implementation of the Nudged Elastic Band Method in AMBERDelaram Ghoreishi, David S Cerutti, Zachary Fallon, et al.
Annual Review of Physical Chemistry|June 28, 2024
Machine Learning of Reactive PotentialsYinuo Yang, Shuhao Zhang, Kavindri D Ranasinghe, et al.
Journal of the American Chemical Society|June 8, 2012
Wide-open flaps are key to urease activityBenjamin P Roberts, Bill R Miller, Adrian E Roitberg, et al.
The Journal of Chemical Physics|July 2, 2018
Less is more: Sampling chemical space with active learningJustin S Smith, Ben Nebgen, Nicholas Lubbers, et al.
The Journal of Chemical Physics|February 11, 2012
Nonadiabatic excited-state molecular dynamics: numerical tests of convergence and parametersTammie Nelson, Sebastian Fernandez-Alberti, Vladimir Chernyak, et al.
Journal of Chemical Theory and Computation|November 18, 2015
Long-Time-Step Molecular Dynamics through Hydrogen Mass RepartitioningChad W Hopkins, Scott Le Grand, Ross C Walker, et al.
Pageof 13

Showing results (61-70 of 121) with videos related to

Sort By:
Pageof 13
The Journal of Physical Chemistry. B|January 12, 2011
Nonadiabatic excited-state molecular dynamics modeling of photoinduced dynamics in conjugated moleculesTammie Nelson, Sebastian Fernandez-Alberti, Vladimir Chernyak, et al.
The Journal of Chemical Physics|July 3, 2015
On the analysis and comparison of conformer-specific essential dynamics upon ligand binding to a proteinMarcos Grosso, Adrian Kalstein, Gustavo Parisi, et al.
Journal of Chemical Information and Modeling|June 23, 2020
TorchANI: A Free and Open Source PyTorch-Based Deep Learning Implementation of the ANI Neural Network PotentialsXiang Gao, Farhad Ramezanghorbani, Olexandr Isayev, et al.
Annual Review of Analytical Chemistry (Palo Alto, Calif.)|April 9, 2013
Structures of biomolecular ions in the gas phase probed by infrared light sourcesCorey N Stedwell, Johan F Galindo, Adrian E Roitberg, et al.
Journal of Chemical Theory and Computation|July 18, 2019
Fast Implementation of the Nudged Elastic Band Method in AMBERDelaram Ghoreishi, David S Cerutti, Zachary Fallon, et al.
Annual Review of Physical Chemistry|June 28, 2024
Machine Learning of Reactive PotentialsYinuo Yang, Shuhao Zhang, Kavindri D Ranasinghe, et al.
Journal of the American Chemical Society|June 8, 2012
Wide-open flaps are key to urease activityBenjamin P Roberts, Bill R Miller, Adrian E Roitberg, et al.
The Journal of Chemical Physics|July 2, 2018
Less is more: Sampling chemical space with active learningJustin S Smith, Ben Nebgen, Nicholas Lubbers, et al.
The Journal of Chemical Physics|February 11, 2012
Nonadiabatic excited-state molecular dynamics: numerical tests of convergence and parametersTammie Nelson, Sebastian Fernandez-Alberti, Vladimir Chernyak, et al.
Journal of Chemical Theory and Computation|November 18, 2015
Long-Time-Step Molecular Dynamics through Hydrogen Mass RepartitioningChad W Hopkins, Scott Le Grand, Ross C Walker, et al.
Pageof 13