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Table representation of search results timeline featuring number of search results per year.
Year | Number of Results |
---|---|
2023 | 5 |
2024 | 1 |
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Page 1
OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials.
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.
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NNP/MM: Accelerating Molecular Dynamics Simulations with Machine Learning Potentials and Molecular Mechanics.
Galvelis R, Varela-Rial A, Doerr S, Fino R, Eastman P, Markland TE, Chodera JD, De Fabritiis G.
Galvelis R, et al.
J Chem Inf Model. 2023 Sep 25;63(18):5701-5708. doi: 10.1021/acs.jcim.3c00773. Epub 2023 Sep 11.
J Chem Inf Model. 2023.
PMID: 37694852
Free PMC article.
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Validation of the Alchemical Transfer Method for the Estimation of Relative Binding Affinities of Molecular Series.
Sabanés Zariquiey F, Pérez A, Majewski M, Gallicchio E, De Fabritiis G.
Sabanés Zariquiey F, et al.
J Chem Inf Model. 2023 Apr 24;63(8):2438-2444. doi: 10.1021/acs.jcim.3c00178. Epub 2023 Apr 12.
J Chem Inf Model. 2023.
PMID: 37042797
Free PMC article.
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SPICE, A Dataset of Drug-like Molecules and Peptides for Training Machine Learning Potentials.
Eastman P, Behara PK, Dotson DL, Galvelis R, Herr JE, Horton JT, Mao Y, Chodera JD, Pritchard BP, Wang Y, De Fabritiis G, Markland TE.
Eastman P, et al.
Sci Data. 2023 Jan 4;10(1):11. doi: 10.1038/s41597-022-01882-6.
Sci Data. 2023.
PMID: 36599873
Free PMC article.
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