Decoding Supramolecular Packing Patterns from Computed Anisotropic Deformability Maps of Molecular Crystals.

ABSTRACT: The ability to encode and embed desired mechanical properties into active pharmaceutical ingredient solid forms would significantly advance drug development. In recent years, computational methods, particularly dispersion-corrected density functional theory (DFT), have come of age, opening the possibility of reliably predicting and rationally engineering the mechanical response of molecular crystals. Here, many-body dispersion and Tkatchenko-Scheffler dispersion-corrected DFT were used to calculate the elastic constants of a series of archetypal systems, including paracetamol and aspirin polymorphs and model hydrogen-bonded urea and π-π-bound benzene crystals, establishing their structure-mechanics relations. Both methods showed semiquantitative and excellent qualitative agreement with exp

SUBMITTER: Zwane RR 

PROVIDER: S-EPMC10041627 | biostudies-literature | 2023 Mar

REPOSITORIES: biostudies-literature