Expanding Use of Computational Chemistry Tools in Education

In a first of its kind experiment at NYU Chemistry, a Team teaching the graduate molecular biochemistry course designed an immersive experience for students where they engaged with molecular legos in silico while exploiting their chemical intuition to understand the interaction of a drug with its target.  This exercise was designed by Prof. Saumya Saurabh, and graduate students Julian von Hofe and Thomas Kelly to introduce students to famous protein deep learning models, like AlphaFold, and also gave them the opportunity to experiment with new technologies like DiffDock paired with visualization software such as LigPlot.