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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: husic be. Nat Commun. 2023 Sep 15;14(1):5739. doi: 10.1038/s41467-023-41343-1. Nat Commun. 2023. PMID: 37714883 Free PMC article.
Unsupervised Learning Methods for Molecular Simulation Data.
Glielmo A, Husic BE, Rodriguez A, Clementi C, Noé F, Laio A. Glielmo A, et al. Among authors: husic be. Chem Rev. 2021 Aug 25;121(16):9722-9758. doi: 10.1021/acs.chemrev.0c01195. Epub 2021 May 4. Chem Rev. 2021. PMID: 33945269 Free PMC article.
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. J Chem Phys. 2020 Nov 21;153(19):194101. doi: 10.1063/5.0026133. J Chem Phys. 2020. PMID: 33218238 Free PMC article.
Variational selection of features for molecular kinetics.
Scherer MK, Husic BE, Hoffmann M, Paul F, Wu H, Noé F. Scherer MK, et al. Among authors: husic be. J Chem Phys. 2019 May 21;150(19):194108. doi: 10.1063/1.5083040. J Chem Phys. 2019. PMID: 31117766
PotentialNet for Molecular Property Prediction.
Feinberg EN, Sur D, Wu Z, Husic BE, Mai H, Li Y, Sun S, Yang J, Ramsundar B, Pande VS. Feinberg EN, et al. Among authors: husic be. ACS Cent Sci. 2018 Nov 28;4(11):1520-1530. doi: 10.1021/acscentsci.8b00507. Epub 2018 Nov 2. ACS Cent Sci. 2018. PMID: 30555904 Free PMC article.
20 results