Simone Aureli

13PUBLICATIONS
88CO-AUTHORS
Gene expression (incl. microarray and other genome-wide approaches)Biomolecular modelling and designChemical and thermal processes in energy and combustionStructural biology (incl. macromolecular modelling)Semi- and unsupervised learning
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Publications (13)

|Mar 03, 2026
A Transferable and Robust Computational Framework for Class A GPCR Activation Free Energies.

Simone Aureli, Nicola Piasentin, Thorben Fröhlking

|Oct 23, 2025
All you need is water: Converging ligand binding simulations with hydration collective variables.

Marc Schulze, Tetiana Khakhula, Nicola Piasentin

|Sep 08, 2025
The Arch from the Stones: Understanding Protein Folding Energy Landscapes via Bioinspired Collective Variables.

Valerio Rizzi, Margaux Héritier, Nicola Piasentin

|Jul 28, 2025
Enhanced Sampling and Tailored Collective Variables Yield Reproducible Free Energy Landscapes of Beta-1 Adrenergic Receptor Activation.

Simone Aureli, Valerio Rizzi, Nicola Piasentin

|Mar 04, 2025
PLUMED Tutorials: A collaborative, community-driven learning ecosystem.

Gareth A Tribello, Massimiliano Bonomi, Giovanni Bussi

|Nov 14, 2024
Host-Guest Binding Free Energies à la Carte: An Automated OneOPES Protocol.

Pedro Febrer Martinez, Valerio Rizzi, Simone Aureli

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Frequent Collaborators

11 joint publications

Francesco Luigi Gervasio

10 joint publications

Valerio Rizzi

4 joint publications

Nicola Piasentin

3 joint publications

Vittorio Limongelli