Assessment of Computational Tools for Predicting Supramolecular Synthons

The ability to predict the most likely supramolecular synthons in a crystalline solid is a valuable starting point for subsequently predicting the full crystal structure of a molecule with multiple competing molecular recognition sites. Energy and informatics-based prediction models based on molecul...

詳細記述

書誌詳細

主要な著者:	Bhupinder Sandhu, Ann McLean, Abhijeet S. Sinha, John Desper, Christer B. Aakerӧy
フォーマット:	Artigo
言語:	Inglês
出版事項:	MDPI AG 2021-05-01
シリーズ:	Chemistry
主題:	hydrogen-bond propensity hydrogen-bond coordination supramolecular synthon hydrogen-bond energies Cambridge Structural Database molecular electrostatic potential
オンライン･アクセス:	https://www.mdpi.com/2624-8549/3/2/43
タグ:	タグ追加 タグなし, このレコードへの初めてのタグを付けませんか!