Enabling student access to industry-grade computational software

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Houk group alums Katherine (Kat) Bay and Hung Pham team up to allow UCLA students to run computations remotely as part of Chem 30A and Chem 30B. 

A member of the Education Team at Schrödinger, Dr. Katherine Bay collaborated with Dr. Hung Pham and the undergraduate students in his Chem 30A (Organic Chemistry I: Structure and Reactivity) and 30B (Organic Chemistry II: Reactivity, Synthesis, and Spectroscopy) classes in the Fall quarter of 2021. 

The students were part of a beta test for the Teaching with Schrödinger virtual cluster where they ran calculations that integrate with their organic chemistry course curriculum and the feedback so far has been impressive. Students logged into a virtual workstation through a web-browser where Schrödinger’s Maestro is already installed. The benefits to using a virtual cluster are that students and instructors don’t have to download any new software to their laptops and can run calculations anywhere at any time.

Pham%2C%20Hung%202017 150Katherine PicBay is a Senior Scientist and Academic Curriculum Developer at Schrödinger, Inc., a life sciences and materials science company that develops software for computational chemistry and has a pipeline of collaborative and internal drug discovery programs. She received her Ph.D. in organic chemistry at UCLA in 2020, under the  direction of Professor Ken Houk. Pham is an Assistant Adjunct Professor in the UCLA Department of Chemistry & Biochemistry. He received his Ph.D. in organic chemistry at UCLA in 2015, also in the Houk group.   
The majority of participants (89%) said that using the virtual cluster helped clarify the lecture material. Students in Chem 30A learned how to map electrostatic potential surfaces on nucleophiles and electrophiles, helping them visualize electron density, as well as using molecular modeling tools for assigning stereochemistry. Students in Chem 30B performed frequency calculations and plotted infrared (IR) spectra of various small organic molecules – many students appreciated the visualization of vibrational modes. At the end of the beta test, 78% of students recommended integrating more computational exercises into other STEM courses. “Given the pace at which educational technology is advancing as new computational tools are being developed, it is no doubt that the use of molecular modeling in undergraduate classrooms will grow in the future,” Bay said. “The Teaching with Schrödinger virtual cluster is paving the way towards making industry-grade software accessible to all students.”

Penny Jennings, UCLA Department of Chemistry & Biochemistry, penny@chem.ucla.edu