A computational tool predicts which crystal structures are likely to take on water

Researchers in the Tuckerman group, in collaboration with scientists at the biopharmaceutical company AbbVie, have developed a new computational tool that can quickly and efficiently map the position of water molecules within crystal structures. The findings could be used during the drug development and discovery process to predict which crystals are likely to include water and anticipate the different possible structures of a given drug formulation.

Reference:

A data-driven and topological mapping approach for the a priori prediction of stable molecular crystalline hydrates

Richard S. Hong, Alessandra Mattei, Ahmad Y. Sheikh, and Mark E. Tuckerman
Proceedings of the National Academy of Science, October, 2022
DOI: 10.1073/pnas.2204414119