Whitman College has named Dalia Biswas, Maria Lux, Erin Pahlke and Andrea Sempértegui as the newest recipients of the Paul Garrett Fellowship, which is awarded to Assistant or Associate Professors for...

The DIVAS (Digital Imaging and Vision Applications in Science) program creates a unique opportunity to introduce science-minded Whitman College students to computational thinking skills early in their...

Carnegie Mellon chemistry professors, Olexandr Isayev and Gabriel Gomes, are making breakthroughs as part of the NSF Center for Computer Assisted Synthesis.

The Data Science and Modeling for Green Chemistry award aims to recognize the research and development of computational tools that guide the design of sustainable chemical processes and the execution ...

Reaction mechanism search tools have demonstrated the ability to provide insights into likely products and rate-limiting steps of reacting systems. However, reactions involving several concerted bond changes─as can be found in many key steps of natural product syntheses─can complicate the search process. To mitigate these complications, we present a mechanism search strategy particularly suited to help expedite exploration of an exemplary family of such complex reactions, cyclizations. We provide a cost-effective strategy for identifying relevant elementary reaction steps by combining graph-based enumeration schemes and machine learning techniques for intermediate filtering. Key to this approach is our use of a neural network potential (NNP), AIMNet2-rxn, for computational evaluation of each candidate reaction pathway. In this article, we evaluate the NNP’s ability to estimate activation energies, demonstrate the correct anticipation of stereoselectivity, and recapitulate complex enabling steps in natural product synthesis.

Expanding the complexity of genetically encoded peptides is a long-standing challenge at the intersection of chemistry and biology. Now it has been shown that linear peptides with a reactive N-termina...

Congratulations to Luca McDermott Catena (Postdoctoral Researcher, Sarpong Group) and Omar Santiago-Reyes (Graduate Student, CalTech) on being named as ...