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Simone Aureli

Showing results (1-10 of 19) with videos related to

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Frontiers in Molecular Biosciences|May 24, 2021
Drug Repurposing on G Protein-Coupled Receptors Using a Computational Profiling ApproachAlessandra de Felice, Simone Aureli, Vittorio Limongelli
Nature Computational Science|July 22, 2025
Learning committor-consistent collective variablesThorben Fröhlking, Simone Aureli, Francesco Luigi Gervasio
Journal of Chemical Information and Modeling|November 11, 2024
Investigating Ligand-Mediated Conformational Dynamics of Pre-miR21: A Machine-Learning-Aided Enhanced Sampling StudySimone Aureli, Francesco Bellina, Valerio Rizzi, et al.
Journal of Chemical Theory and Computation|July 28, 2025
Enhanced Sampling and Tailored Collective Variables Yield Reproducible Free Energy Landscapes of Beta-1 Adrenergic Receptor ActivationSimone Aureli, Valerio Rizzi, Nicola Piasentin, et al.
The Journal of Chemical Physics|September 16, 2024
DeepLNE++ leveraging knowledge distillation for accelerated multi-state path-like collective variablesThorben Fröhlking, Valerio Rizzi, Simone Aureli, et al.
Bioinformatics (Oxford, England)|July 16, 2019
DDT - Drug Discovery Tool: a fast and intuitive graphics user interface for docking and molecular dynamics analysisSimone Aureli, Daniele Di Marino, Stefano Raniolo, et al.
Journal of Chemical Theory and Computation|August 21, 2023
OneOPES, a Combined Enhanced Sampling Method to Rule Them AllValerio Rizzi, Simone Aureli, Narjes Ansari, et al.
Communications Chemistry|November 7, 2023
Conformational plasticity and allosteric communication networks explain Shelterin protein TPP1 binding to human telomeraseSimone Aureli, Vince Bart Cardenas, Stefano Raniolo, et al.
Journal of Chemical Theory and Computation|November 14, 2024
Host-Guest Binding Free Energies à la Carte: An Automated OneOPES ProtocolPedro Febrer Martinez, Valerio Rizzi, Simone Aureli, et al.
The Journal of Physical Chemistry Letters|March 3, 2026
A Transferable and Robust Computational Framework for Class A GPCR Activation Free EnergiesSimone Aureli, Nicola Piasentin, Thorben Fröhlking, et al.
Pageof 2

Showing results (1-10 of 19) with videos related to

Sort By:
Pageof 2
Frontiers in Molecular Biosciences|May 24, 2021
Drug Repurposing on G Protein-Coupled Receptors Using a Computational Profiling ApproachAlessandra de Felice, Simone Aureli, Vittorio Limongelli
Nature Computational Science|July 22, 2025
Learning committor-consistent collective variablesThorben Fröhlking, Simone Aureli, Francesco Luigi Gervasio
Journal of Chemical Information and Modeling|November 11, 2024
Investigating Ligand-Mediated Conformational Dynamics of Pre-miR21: A Machine-Learning-Aided Enhanced Sampling StudySimone Aureli, Francesco Bellina, Valerio Rizzi, et al.
Journal of Chemical Theory and Computation|July 28, 2025
Enhanced Sampling and Tailored Collective Variables Yield Reproducible Free Energy Landscapes of Beta-1 Adrenergic Receptor ActivationSimone Aureli, Valerio Rizzi, Nicola Piasentin, et al.
The Journal of Chemical Physics|September 16, 2024
DeepLNE++ leveraging knowledge distillation for accelerated multi-state path-like collective variablesThorben Fröhlking, Valerio Rizzi, Simone Aureli, et al.
Bioinformatics (Oxford, England)|July 16, 2019
DDT - Drug Discovery Tool: a fast and intuitive graphics user interface for docking and molecular dynamics analysisSimone Aureli, Daniele Di Marino, Stefano Raniolo, et al.
Journal of Chemical Theory and Computation|August 21, 2023
OneOPES, a Combined Enhanced Sampling Method to Rule Them AllValerio Rizzi, Simone Aureli, Narjes Ansari, et al.
Communications Chemistry|November 7, 2023
Conformational plasticity and allosteric communication networks explain Shelterin protein TPP1 binding to human telomeraseSimone Aureli, Vince Bart Cardenas, Stefano Raniolo, et al.
Journal of Chemical Theory and Computation|November 14, 2024
Host-Guest Binding Free Energies à la Carte: An Automated OneOPES ProtocolPedro Febrer Martinez, Valerio Rizzi, Simone Aureli, et al.
The Journal of Physical Chemistry Letters|March 3, 2026
A Transferable and Robust Computational Framework for Class A GPCR Activation Free EnergiesSimone Aureli, Nicola Piasentin, Thorben Fröhlking, et al.
Pageof 2