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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.Angewandte Chemie (International Ed. in English)|January 29, 2019
The Onset of Dehydrogenation in Solid Ammonia Borane: An Ab Initio Metadynamics StudyValerio Rizzi, Daniela Polino, Emilia Sicilia, 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 Chemical Physics|October 23, 2020
Kinetics and free energy of ligand dissociation using weighted ensemble milestoningDhiman Ray, Trevor Gokey, David L Mobley, et al.Physical Chemistry Chemical Physics : PCCP|July 10, 2026
Conformational landscape of 2-aminopurine-substituted RNA oligonucleotides from machine-learning-driven enhanced samplingRevanth Elangovan, Emily Stetson, Julia R Widom, 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.The Journal of Physical Chemistry Letters|September 8, 2025
The Arch from the Stones: Understanding Protein Folding Energy Landscapes via Bioinspired Collective VariablesValerio Rizzi, Margaux Héritier, Nicola Piasentin, et al.The Journal of Physical Chemistry Letters|September 20, 2024
Absolute Binding Free Energies with OneOPESMaurice Karrenbrock, Alberto Borsatto, Valerio Rizzi, et al.The Journal of Chemical Physics|October 23, 2025
All you need is water: Converging ligand binding simulations with hydration collective variablesMarc Schulze, Tetiana Khakhula, Nicola Piasentin, et al.Journal of Chemical Theory and Computation|June 26, 2024
A Stochastic Landscape Approach for Protein Folding State ClassificationMichael Faran, Dhiman Ray, Shubhadeep Nag, et al.Pageof 6