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OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials.
Eastman P, Galvelis R, Peláez RP, Abreu CRA, Farr SE, Gallicchio E, Gorenko A, Henry MM, Hu F, Huang J, Krämer A, Michel J, Mitchell JA, Pande VS, Rodrigues JP, Rodriguez-Guerra J, Simmonett AC, Singh S, Swails J, Turner P, Wang Y, Zhang I, Chodera JD, De Fabritiis G, Markland TE. Eastman P, et al. J Phys Chem B. 2024 Jan 11;128(1):109-116. doi: 10.1021/acs.jpcb.3c06662. Epub 2023 Dec 28. J Phys Chem B. 2024. PMID: 38154096 Free PMC article.
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.