penicillins
收藏Figshare2022-03-24 更新2026-04-08 收录
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https://springernature.figshare.com/articles/dataset/penicillins/17212307/1
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资源简介：
Archive of penicillins containing sub-folders named after each compound and its net charge. Every compound's folder contains a total of 20 files distributed into three sub-directories reporting QM (QM/), FF (FF/), and MD (MD/) data.
提供机构：
Gervasoni, Silvia; Malloci, Giuliano; Ruggerone, Paolo; Vargiu, Attilio Vittorio; Bosin, Andrea; Zgurskaya, Helen I.
创建时间：
2022-03-24
