Crystal structure predictions get real with accurate calculations that will aid pharma

Getting crystal structure predictions right can save pharmaceutical companies hundreds of millions of dollars. Yet while the pharmaceutical industry might have a keen interest in predicting what crystal structures can form, and how stable they are, computational costs have priced out calculating the relevant properties for each compound from first principles. Now, Marcus Neumann, founder and chief executive of Avant Garde Materials Simulation (AMS), a crystal structure prediction software company, alongside colleagues from academia and industry have demonstrated the ability to calculate crystal structure stability as a function of temperature and humidity, as well as indicating how accurate the calculations are expected to be for different compounds.