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Machine learning coarse-grained potentials of protein thermodynamics.
Majewski M, Pérez A, Thölke P, Doerr S, Charron NE, Giorgino T, Husic BE, Clementi C, Noé F, De Fabritiis G. Majewski M, et al. Among authors: charron ne. Nat Commun. 2023 Sep 15;14(1):5739. doi: 10.1038/s41467-023-41343-1. Nat Commun. 2023. PMID: 37714883 Free PMC article.
Machine Learning of Coarse-Grained Molecular Dynamics Force Fields.
Wang J, Olsson S, Wehmeyer C, Pérez A, Charron NE, de Fabritiis G, Noé F, Clementi C. Wang J, et al. Among authors: charron ne. ACS Cent Sci. 2019 May 22;5(5):755-767. doi: 10.1021/acscentsci.8b00913. Epub 2019 Apr 15. ACS Cent Sci. 2019. PMID: 31139712 Free PMC article.
Machine learned coarse-grained protein force-fields: Are we there yet?
Durumeric AEP, Charron NE, Templeton C, Musil F, Bonneau K, Pasos-Trejo AS, Chen Y, Kelkar A, Noé F, Clementi C. Durumeric AEP, et al. Among authors: charron ne. Curr Opin Struct Biol. 2023 Apr;79:102533. doi: 10.1016/j.sbi.2023.102533. Epub 2023 Jan 31. Curr Opin Struct Biol. 2023. PMID: 36731338 Free PMC article. Review.
Coarse graining molecular dynamics with graph neural networks.
Husic BE, Charron NE, Lemm D, Wang J, Pérez A, Majewski M, Krämer A, Chen Y, Olsson S, de Fabritiis G, Noé F, Clementi C. Husic BE, et al. Among authors: charron ne. J Chem Phys. 2020 Nov 21;153(19):194101. doi: 10.1063/5.0026133. J Chem Phys. 2020. PMID: 33218238 Free PMC article.
11 results