Studying Atropisomers with Rowan
When trying to explain what Rowan is, I often find that other scientists struggle to understand what quantum chemistry is or how it can be useful. In the abstract, “modeling molecules and reactions with high accuracy” is too vague to be interesting. But when I mention specific applications, like predicting pKa values, locating potential sites of CYP metabolism, or accurately ranking conformational ensembles, people become much more interested.
I think this reflects a broader problem: computational chemistry has become incredibly powerful, but many of the people who’d benefit most from its insights barely know what it can do. To specifically illustrate how quantum chemistry can be useful for molecular design and drug discovery, we’re going to be releasing a series of tutorials showing how to do common and useful tasks in Rowan.
Our first tutorial demonstrates how to find the barrier to atropisomer interconversion, using some work done by Novartis on RORγt inhibitors as a case study. Since everything done through Rowan is already in the cloud, we’re able to embed the actual calculations into the tutorial: you can view the underlying data right in the web page. We think this is an exciting way to teach computational chemistry, and look forward to exploring it further.
As we improve our software and add additional features, we’ll write additional tutorials: stay posted! And if you think Rowan could help you or your business at all, please don’t hesitate to reach out.