Predicting crystal form stability under real-world conditions.

ABSTRACT: The physicochemical properties of molecular crystals, such as solubility, stability, compactability, melting behaviour and bioavailability, depend on their crystal form¹. In silico crystal form selection has recently come much closer to realization because of the development of accurate and affordable free-energy calculations^2-4. Here we redefine the state of the art, primarily by improving the accuracy of free-energy calculations, constructing a reliable experimental benchmark for solid-solid free-energy differences, quantifying statistical errors for the computed free energies and placing both hydrate crystal structures of different stoichiometries and anhydrate crystal structures on the same energy landscape, with defined error bars, as a function of temperature an

SUBMITTER: Firaha D 

PROVIDER: S-EPMC10632141 | biostudies-literature | 2023 Nov

REPOSITORIES: biostudies-literature