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Physical Review Letters|July 5, 2014
Well-tempered metadynamics converges asymptoticallyJames F Dama, Michele Parrinello, Gregory A VothProceedings of the National Academy of Sciences of the United States of America|August 23, 2017
Prion protein β2-α2 loop conformational landscapeEnrico Caldarulo, Alessandro Barducci, Kurt Wüthrich, et al.Physical Review Letters|June 4, 2008
Influence of temperature and anisotropic pressure on the phase transitions in alpha-cristobaliteDavide Donadio, Roman Martonák, Paolo Raiteri, et al.Proceedings of the National Academy of Sciences of the United States of America|January 22, 2015
Kinetics of protein-ligand unbinding: Predicting pathways, rates, and rate-limiting stepsPratyush Tiwary, Vittorio Limongelli, Matteo Salvalaglio, et al.The Journal of Chemical Physics|July 6, 2023
A unified framework for machine learning collective variables for enhanced sampling simulations: mlcolvarLuigi Bonati, Enrico Trizio, Andrea Rizzi, et al.Proceedings of the National Academy of Sciences of the United States of America|January 28, 2026
The seeds of the future are in the present: A blind exploration of metastable statesTimothée Devergne, Vladimir Kostic, Massimiliano Pontil, et al.The Journal of Chemical Physics|October 27, 2016
Communication: Role of explicit water models in the helix folding/unfolding processesFerruccio Palazzesi, Matteo Salvalaglio, Alessandro Barducci, et al.Journal of Computational Chemistry|June 10, 2011
A chirality-based metrics for free-energy calculations in biomolecular systemsAdriana Pietropaolo, Davide Branduardi, Massimiliano Bonomi, et al.Journal of Chemical Theory and Computation|August 3, 2022
Characterizing Metastable States with the Help of Machine LearningPietro Novelli, Luigi Bonati, Massimiliano Pontil, et al.Physical Review Letters|June 4, 2008
Metadynamics simulations of the high-pressure phases of silicon employing a high-dimensional neural network potentialJörg Behler, Roman Martonák, Davide Donadio, et al.Pageof 28