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Pedro J Buigues

Showing results (1-10 of 6) with videos related to

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Current Opinion in Structural Biology|February 18, 2020
Cations in motion: QM/MM studies of the dynamic and electrostatic roles of H<sup>+</sup> and Mg<sup>2+</sup> ions in enzyme reactionsDénes Berta, Pedro J Buigues, Magd Badaoui, et al.
The Journal of Chemical Physics|December 9, 2020
Simulated tempering with irreversible Gibbs sampling techniquesFahim Faizi, Pedro J Buigues, George Deligiannidis, et al.
Npj Computational Materials|September 29, 2025
Fast and Fourier features for transfer learning of interatomic potentialsPietro Novelli, Giacomo Meanti, Pedro J Buigues, et al.
Journal of Chemical Theory and Computation|July 17, 2023
Investigating the Unbinding of Muscarinic Antagonists from the Muscarinic 3 ReceptorPedro J Buigues, Sascha Gehrke, Magd Badaoui, et al.
Chemical Science|November 15, 2021
Modelling the active SARS-CoV-2 helicase complex as a basis for structure-based inhibitor designDénes Berta, Magd Badaoui, Sam Alexander Martino, et al.
Journal of Chemical Theory and Computation|February 23, 2022
Combined Free-Energy Calculation and Machine Learning Methods for Understanding Ligand Unbinding KineticsMagd Badaoui, Pedro J Buigues, Dénes Berta, et al.
Pageof 1

Showing results (1-10 of 6) with videos related to

Sort By:
Pageof 1
Current Opinion in Structural Biology|February 18, 2020
Cations in motion: QM/MM studies of the dynamic and electrostatic roles of H<sup>+</sup> and Mg<sup>2+</sup> ions in enzyme reactionsDénes Berta, Pedro J Buigues, Magd Badaoui, et al.
The Journal of Chemical Physics|December 9, 2020
Simulated tempering with irreversible Gibbs sampling techniquesFahim Faizi, Pedro J Buigues, George Deligiannidis, et al.
Npj Computational Materials|September 29, 2025
Fast and Fourier features for transfer learning of interatomic potentialsPietro Novelli, Giacomo Meanti, Pedro J Buigues, et al.
Journal of Chemical Theory and Computation|July 17, 2023
Investigating the Unbinding of Muscarinic Antagonists from the Muscarinic 3 ReceptorPedro J Buigues, Sascha Gehrke, Magd Badaoui, et al.
Chemical Science|November 15, 2021
Modelling the active SARS-CoV-2 helicase complex as a basis for structure-based inhibitor designDénes Berta, Magd Badaoui, Sam Alexander Martino, et al.
Journal of Chemical Theory and Computation|February 23, 2022
Combined Free-Energy Calculation and Machine Learning Methods for Understanding Ligand Unbinding KineticsMagd Badaoui, Pedro J Buigues, Dénes Berta, et al.
Pageof 1