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From Enhanced Sampling to Reaction Profiles.
Trizio E, Parrinello M. Trizio E, et al. Among authors: parrinello m. J Phys Chem Lett. 2021 Sep 9;12(35):8621-8626. doi: 10.1021/acs.jpclett.1c02317. Epub 2021 Sep 1. J Phys Chem Lett. 2021. PMID: 34469175
Characterizing Metastable States with the Help of Machine Learning.
Novelli P, Bonati L, Pontil M, Parrinello M. Novelli P, et al. Among authors: parrinello m. J Chem Theory Comput. 2022 Sep 13;18(9):5195-5202. doi: 10.1021/acs.jctc.2c00393. Epub 2022 Aug 3. J Chem Theory Comput. 2022. PMID: 35920063
Rare Event Kinetics from Adaptive Bias Enhanced Sampling.
Ray D, Ansari N, Rizzi V, Invernizzi M, Parrinello M. Ray D, et al. Among authors: parrinello m. J Chem Theory Comput. 2022 Nov 8;18(11):6500-6509. doi: 10.1021/acs.jctc.2c00806. Epub 2022 Oct 4. J Chem Theory Comput. 2022. PMID: 36194840
Data-driven classification of ligand unbinding pathways.
Ray D, Parrinello M. Ray D, et al. Among authors: parrinello m. Proc Natl Acad Sci U S A. 2024 Mar 5;121(10):e2313542121. doi: 10.1073/pnas.2313542121. Epub 2024 Feb 27. Proc Natl Acad Sci U S A. 2024. PMID: 38412121
395 results