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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)Reinforcement learning

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Publications (13)

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|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

|Jul 22, 2025

Learning committor-consistent collective variables.

Thorben Fröhlking, Simone Aureli, Francesco Luigi Gervasio

|Mar 04, 2025

PLUMED Tutorials: A collaborative, community-driven learning ecosystem.

Gareth A Tribello, Massimiliano Bonomi, Giovanni Bussi

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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

2 joint publications

Stefano Raniolo

2 joint publications

Thorben Fröhlking

2 joint publications

Pedro Febrer Martinez

1 joint publications

Francescopaolo Iavarone

1 joint publications

Camila Paz Quezada Meza

1 joint publications

Laura Cinque

Frequent Collaborators

11 joint publications

Francesco Luigi Gervasio

10 joint publications

Valerio Rizzi

4 joint publications

Nicola Piasentin

3 joint publications

Vittorio Limongelli

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