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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.
Inelastic electron injection in a water chain.
Rizzi V, Todorov TN, Kohanoff JJ. Rizzi V, et al. Sci Rep. 2017 Mar 28;7:45410. doi: 10.1038/srep45410. Sci Rep. 2017. PMID: 28350013 Free PMC article.
The role of water in host-guest interaction.
Rizzi V, Bonati L, Ansari N, Parrinello M. Rizzi V, et al. Nat Commun. 2021 Jan 4;12(1):93. doi: 10.1038/s41467-020-20310-0. Nat Commun. 2021. PMID: 33397926 Free PMC article.
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
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.
111 results