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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. Nat Commun. 2023 Sep 15;14(1):5739. doi: 10.1038/s41467-023-41343-1. Nat Commun. 2023. PMID: 37714883 Free PMC article.
SkeleDock: A Web Application for Scaffold Docking in PlayMolecule.
Varela-Rial A, Majewski M, Cuzzolin A, Martínez-Rosell G, De Fabritiis G. Varela-Rial A, et al. Among authors: majewski m. J Chem Inf Model. 2020 Jun 22;60(6):2673-2677. doi: 10.1021/acs.jcim.0c00143. Epub 2020 May 27. J Chem Inf Model. 2020. PMID: 32407111
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: majewski m. J Chem Phys. 2020 Nov 21;153(19):194101. doi: 10.1063/5.0026133. J Chem Phys. 2020. PMID: 33218238 Free PMC article.
TorchMD: A Deep Learning Framework for Molecular Simulations.
Doerr S, Majewski M, Pérez A, Krämer A, Clementi C, Noe F, Giorgino T, De Fabritiis G. Doerr S, et al. Among authors: majewski m. J Chem Theory Comput. 2021 Apr 13;17(4):2355-2363. doi: 10.1021/acs.jctc.0c01343. Epub 2021 Mar 17. J Chem Theory Comput. 2021. PMID: 33729795 Free PMC article.
Top-Down Machine Learning of Coarse-Grained Protein Force Fields.
Navarro C, Majewski M, De Fabritiis G. Navarro C, et al. Among authors: majewski m. J Chem Theory Comput. 2023 Nov 14;19(21):7518-7526. doi: 10.1021/acs.jctc.3c00638. Epub 2023 Oct 24. J Chem Theory Comput. 2023. PMID: 37874270 Free PMC article.
Fragment-to-lead tailored in silico design.
Rachman M, Piticchio S, Majewski M, Barril X. Rachman M, et al. Among authors: majewski m. Drug Discov Today Technol. 2021 Dec;40:44-57. doi: 10.1016/j.ddtec.2021.08.005. Epub 2021 Sep 3. Drug Discov Today Technol. 2021. PMID: 34916022 Review.
609 results