cgbind: A Python module and web app for automated metallocage construction and host–guest characterization

cgbind: A Python module and web app for automated metallocage construction and host–guest characterization

Metallocages offer a diverse and underexplored region of chemical space in which to search for novel catalysts and substrate hosts. However, the ability to tailor such structures toward applications in binding and catalysis is a challenging task. Here, we present an open-source computational toolkit...

書誌詳細
主要な著者:	Young, TA, Gheorghe, R, Duarte, F
フォーマット:	Journal article
言語:	English
出版事項:	American Chemical Society 2020

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