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...

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.

Artificial intelligence and organic chemistry are redefining each other in a fundamentally bidirectional relationship. This Review highlights how the intrinsic challenges of organic chemistry have act...

C-CAS is pleased to announce that Dr. Malkanthi Karunananda and Dr. Carl Saint-Louis have joined the Data Chemist Network (DCN). Dr. Karunananada is an ...

From structure confirmation to methodology improvements, making complex natural products has driven innovation in organic synthesis for decades. Nina Notman looks at its current state, with threats fr...