Computational Chemistry is the study of complex chemical problems using a combination of computer simulations, chemistry theory and information science. Also called cheminformatics, this field enables ...

Computational modeling and simulation of nanomaterials strongly complement physical experiments. They enable the prediction of characteristics and processes under conditions difficult to replicate or ...

As the capabilities of generative AI models have grown, you've probably seen how they can transform simple text prompts into hyperrealistic images and even extended video clips. More recently, ...

When a molecule absorbs light, it undergoes a whirlwind of quantum-mechanical transformations. Electrons jump between energy levels, atoms vibrate, and chemical bonds shift—all within millionths of a ...

Researchers have implemented a quantum-based method to observe a quantum effect in the way light-absorbing molecules interact with incoming photons. Known as a conical intersection, the effect puts ...

Gero, a biotechnology company developing novel therapeutics for aging and chronic diseases, has released ProtoBind-Diff, a novel masked diffusion language model that generates drug-like molecules for ...

"This is a completely novel chemical entity that was not found in nature," says Mike Varney, a computational chemist at San Diego-based Agouron. "It is not a biotechnology product. It is not a product ...