Chemistry in Pictures: Wiggle wiggle, spin

Chemists like playing with molecules. There’s a lot more to it than that, but the chemical meaning packed into those balls and sticks make it satisfying and intriguing to manipulate a molecular model. Chemists have a new toy, er . . . I mean, tool in Envision, an online interface from Entos, a company formed in 2019 to apply artificial intelligence and automation to small-molecule medicinal chemistry. Envision, which is free for educational and academic users thanks to grants from Amazon Web Services and Schmidt Futures, lets you upload or search for a molecule. It then pulls from computational resources and databases at Entos to overlay 3-D maps of electrostatic potential, bond order, molecular vibration and other quantum mechanical properties. The visualizations can then be exported as images, movies, and website-embeddable widgets. The examples here show a molecule crucial to most chemical research: caffeine.

Credit: Entos Envision

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