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Szabó PB, Schätzle Z, Entwistle MT, Noé F.Szabó PB, et al. Among authors: schatzle z.J Chem Theory Comput. 2024 Aug 30;20(18):7922-35. doi: 10.1021/acs.jctc.4c00678. Online ahead of print.J Chem Theory Comput. 2024.PMID: 39213603Free PMC article.