Connecting computational chemistry, organic synthesis and brain function

An interview with Professor Timothy Newhouse of Yale University

Professor Timothy Newhouse has been a member of the Yale University faculty since 2013. He completed his PhD at the Scripps Research Institute in 2010 with multiple publications in synthetic chemistry, including several on natural product synthesis and selective C–H bond oxidation. He went on to a post-doctorate fellow position at Harvard University. He was a Reaxys PhD Prize finalist in 2011 — just one of many accolades during his successful career as a researcher and educator.

prof-Timothy-Newhouse-blog-image | Elsevier

His interest lies in efficient synthesis of complex molecular scaffolds — an unmet challenge that he believes detailed mechanistic study and computational evaluation can solve. Applying and developing construction reactions is an additional approach that also has broad utility in a range of fields. One particular focus area for the Newhouse Group is the total chemical synthesis of frameworks that are known to elicit powerful neurological effects.

In this interview, Professor Newhouse discusses the future of chemistry and shares advice for young chemists thinking of a career in academic research.

What does the future of chemistry research look like to you?


What drives me day-to-day is the thrill of learning about a new discovery, and the satisfaction that comes from helping students make a connection in class or in the lab.


As the molecular science, chemistry is situated in an inherently interdisciplinary position with great potential to address many of the world’s most important scientific questions. I’m referring questions like: What is consciousness? How did life originate? How do we solve the climate crisis? How do we improve human health? I hope to play my part in answering these questions as the scientific community takes on problems that face society.

What attracted you to research on small molecules that elicit neurological effects?

When I started my independent career, I wanted to use my skillsets in organic synthesis and computational chemistry to improve our understanding of how the brain functions on a molecular level. The ultimate goal is to identify the underlying bases for thought and to correct aberrant function.

You’ve received multiple awards and accolades for your research and teaching, including being a finalist of the Reaxys PhD Prize. How have these accolades changed your perception of yourself as a scientist and educator?

Recognition at an early career stage can certainly be formative. It encourages the awardee and flags exciting new research to the broader community. The Reaxys PhD Prize was an important milestone for me and for many others over the years. I truly appreciate the recognition. But what drives me day-to-day is the thrill of learning about a new discovery, and the satisfaction that comes from helping students make a connection in class or in the lab.


Reaxys is integral to my group's daily operation for finding procedures, spectral data, information about natural products, and exporting data for machine learning.


What’s your best moment as a chemist in the past 9 years?

The realization that computational chemistry techniques (density functional theory and machine learning) can impact synthesis planning was a major epiphany. This has entirely transformed the way my group thinks about designing multi-step sequences, especially when embarking on a high-risk, high-reward approach.

Do you and your group use Reaxys and Reaxys Medicinal Chemistry in your cheminformatics approach?

Reaxys is integral to my group’s daily operation for finding procedures, spectral data and information about natural products. More recently, since my group began using machine learning approaches, the ability to export data into convenient formats is critical to our success.

What advice would you give to a PhD student who’s considering a career like yours?

Graduate school is an incredible opportunity, but success over the period of a PhD and beyond depends on creativity and commitment. I suggest that students focus their energy on learning about science as broadly as they can. That means not only by conducting their own research, but also through conversations with peers and attendance at talks — including those that are tangential to and even far afield of one’s own PhD topic.

Professor Newhouse, thank you for your time.

Find out more about the Newhouse Research Group.

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