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TorchMD-Net 2.0: Fast Neural Network Potentials for Molecular Simulations.
Pelaez RP, Simeon G, Galvelis R, Mirarchi A, Eastman P, Doerr S, Thölke P, Markland TE, De Fabritiis G. Pelaez RP, et al. Among authors: doerr s. J Chem Theory Comput. 2024 May 14. doi: 10.1021/acs.jctc.4c00253. Online ahead of print. J Chem Theory Comput. 2024. PMID: 38743033
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: doerr s. Nat Commun. 2023 Sep 15;14(1):5739. doi: 10.1038/s41467-023-41343-1. Nat Commun. 2023. PMID: 37714883 Free PMC article.
Chemical characteristics of wildfire ash across the globe and their environmental and socio-economic implications.
Sánchez-García C, Santín C, Neris J, Sigmund G, Otero XL, Manley J, González-Rodríguez G, Belcher CM, Cerdà A, Marcotte AL, Murphy SF, Rhoades CC, Sheridan G, Strydom T, Robichaud PR, Doerr SH. Sánchez-García C, et al. Among authors: doerr sh. Environ Int. 2023 Aug;178:108065. doi: 10.1016/j.envint.2023.108065. Epub 2023 Jun 25. Environ Int. 2023. PMID: 37562341 Free article.
64 results