An easy method for efficiently identifying proteins that interact with bioactive molecules has been developed by chemical biologists at RIKEN. This innovation, published in ChemBioChem, could help to ...

For that reason, CCSD (T) calculations have normally been limited to molecules with a small number of atoms—on the order of about 10. Anything much beyond that would simply take too long.

The exploration of the remarkably vast space of molecules and materials with data-driven approaches has inspired countless academic and industrial initiatives to seek out the fundamental ...

Advanced computational software is streamlining quantum chemistry research by automating many of the processes of running molecular simulations. The complicated design of these software packages ...

In addition to protein-based sensors and binders for small molecules, An also works on computational enzyme design for drug synthesis and developing computational models for functional protein design.

Israeli computational biology company Evogene is looking to the clouds to secure the computational power it needs to develop an AI model for designing small molecules.

The process of identifying promising small molecule drug candidates that target cancer checkpoints may become faster and smarter through virtual screening, according to Weill Cornell Medicine ...

Scientists have used deep learning to design new proteins that bind to complexes involving other small molecules like hormones or drugs, opening up a world of possibilities in the computational ...

Researchers have introduced a novel 'freedom of design' principle in the chemical compound space (CCS) - the unfathomably vast space populated by all possible atomic compositions and their geometries.