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OneOPES, a Combined Enhanced Sampling Method to Rule Them All.
Rizzi V, Aureli S, Ansari N, Gervasio FL. Rizzi V, et al. J Chem Theory Comput. 2023 Sep 12;19(17):5731-5742. doi: 10.1021/acs.jctc.3c00254. Epub 2023 Aug 21. J Chem Theory Comput. 2023. PMID: 37603295 Free PMC article.
Data-Driven Collective Variables for Enhanced Sampling.
Bonati L, Rizzi V, Parrinello M. Bonati L, et al. Among authors: rizzi v. J Phys Chem Lett. 2020 Apr 16;11(8):2998-3004. doi: 10.1021/acs.jpclett.0c00535. Epub 2020 Apr 2. J Phys Chem Lett. 2020. PMID: 32239945
Rare Event Kinetics from Adaptive Bias Enhanced Sampling.
Ray D, Ansari N, Rizzi V, Invernizzi M, Parrinello M. Ray D, et al. Among authors: rizzi v. 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
Unexpected Single-Ligand Occupancy and Negative Cooperativity in the SARS-CoV-2 Main Protease.
Albani S, Costanzi E, Hoang GL, Kuzikov M, Frings M, Ansari N, Demitri N, Nguyen TT, Rizzi V, Schulz JB, Bolm C, Zaliani A, Carloni P, Storici P, Rossetti G. Albani S, et al. Among authors: rizzi v. J Chem Inf Model. 2024 Feb 12;64(3):892-904. doi: 10.1021/acs.jcim.3c01497. Epub 2023 Dec 5. J Chem Inf Model. 2024. PMID: 38051605 Free PMC article.
106 results