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...

Полное описание

Библиографические подробности
Главные авторы: Young, TA, Gheorghe, R, Duarte, F
Формат: Journal article
Язык:English
Опубликовано: American Chemical Society 2020

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