Large language models are powering a new generation of AI agents that could transform computational chemistry from a ...

Computational chemistry has evolved into a cornerstone of modern chemical research, bridging stringent quantum mechanical principles with practical numerical simulations to predict and elucidate ...

A computational method for finding transition states in chemical reactions, greatly reducing computational costs with high reliability, has been devised. Compared to the most widely used existing ...

In the pharmaceutical discovery process, understanding a drug’s residence time—the duration a molecule remains bound to its ...

A multicolored 3D model of an enzyme binding double-stranded DNA against a light purple background Computational enzyme design could allow for reactions not seen in nature. Credit: Ian Haydon ...

Sandbox AQ, the AI and quantum firm spun out of Google parent company Alphabet in 2022, has acquired Good Chemistry, a Vancouver-based quantum and computational chemistry startup, for an undisclosed ...

The Boston-based computational chemistry start-up Rowan Scientific has secured $2.1 million in preseed funding from investors including Pillar VC and AI Grant. The firm was formed last year by ...

Theoretical and computational chemistry form a synergistic field that harnesses the rigorous principles of quantum mechanics alongside sophisticated numerical simulations to elucidate molecular ...