Ontology highlight
ABSTRACT:
SUBMITTER: Hoja J
PROVIDER: S-EPMC6357866 | biostudies-other | 2019 Jan
REPOSITORIES: biostudies-other
Science advances 20190111 1
Reliable prediction of the polymorphic energy landscape of a molecular crystal would yield profound insight into drug development in terms of the existence and likelihood of late-appearing polymorphs. However, the computational prediction of molecular crystal polymorphs is highly challenging due to the high dimensionality of conformational and crystallographic space accompanied by the need for relative free energies to within 1 kJ/mol per molecule. In this study, we combine the most successful c ...[more]