Machine-learned molecular mechanics force fields from large-scale quantum chemical data.
Takaba K, Friedman AJ, Cavender CE, Behara PK, Pulido I, Henry MM, MacDermott-Opeskin H, Iacovella CR, Nagle AM, Payne AM, Shirts MR, Mobley DL, Chodera JD, Wang Y.
Takaba K, et al. Among authors: mobley dl.
Chem Sci. 2024 Jun 26;15(32):12861-12878. doi: 10.1039/d4sc00690a. eCollection 2024 Aug 14.
Chem Sci. 2024.
PMID: 39148808
Free PMC article.