Assessment of Computational Tools for Predicting Supramolecular Synthons

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...

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Bibliographic Details
Main Authors: Bhupinder Sandhu, Ann McLean, Abhijeet S. Sinha, John Desper, Christer B. Aakerӧy
Format: Article
Language:English
Published: MDPI AG 2021-05-01
Series:Chemistry
Subjects:
hydrogen-bond propensity
hydrogen-bond coordination
supramolecular synthon
hydrogen-bond energies
Cambridge Structural Database
molecular electrostatic potential
Online Access:https://www.mdpi.com/2624-8549/3/2/43

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https://www.mdpi.com/2624-8549/3/2/43

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