Researchers from the Faculty of Engineering at The University of Hong Kong (HKU) have made a significant discovery regarding ...

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

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

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 ...

Researchers from the Faculty of Engineering at HKU have made a significant discovery regarding quantum entanglement.The ...

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