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Andrea Rizzi

12PUBLICATIONS

56CO-AUTHORS

Theoretical quantum chemistryStatistical mechanics in chemistryContext learningComputational chemistryBiomolecular modelling and design

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Publications (12)

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|Dec 17, 2025

Repeatability of Relative Free Energy Calculations in Solution with ANI-2x and MACE-OFF23.

Sara Tkaczyk, Thierry Langer, Marcus Wieder

|Apr 26, 2024

Effective data-driven collective variables for free energy calculations from metadynamics of paths.

Lukas Müllender, Andrea Rizzi, Michele Parrinello

|Nov 06, 2023

Free energies at QM accuracy from force fields via multimap targeted estimation.

Andrea Rizzi, Paolo Carloni, Michele Parrinello

|Jul 06, 2023

A unified framework for machine learning collective variables for enhanced sampling simulations: mlcolvar.

Luigi Bonati, Enrico Trizio, Andrea Rizzi

|Jun 15, 2023

Drug Design in the Exascale Era: A Perspective from Massively Parallel QM/MM Simulations.

Bharath Raghavan, Mirko Paulikat, Katya Ahmad

|Sep 23, 2021

Targeted Free Energy Perturbation Revisited: Accurate Free Energies from Mapped Reference Potentials.

Andrea Rizzi, Paolo Carloni, Michele Parrinello

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Frequent Collaborators

6 joint publications

John D Chodera

5 joint publications

David L Mobley

4 joint publications

Paolo Carloni

3 joint publications

Michele Parrinello

2 joint publications

Mehtap Işık

2 joint publications

Davide Mandelli

2 joint publications

Michael K Gilson

2 joint publications

Michael R Shirts

2 joint publications

Julien Michel

1 joint publications

Stefan Boresch

Frequent Collaborators

6 joint publications

John D Chodera

5 joint publications

David L Mobley

4 joint publications

Paolo Carloni

3 joint publications

Michele Parrinello

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