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

Recently, SandboxAQ launched what it claims is the largest publicly available dataset of protein-ligand pairs with annotated experimental binding potency data. According to the company, the ...

The ability to alter proteins to refine control over binding affinity and specificity can create tailored therapeutics with reduced side effects, highly sensitive diagnostic tools, efficient ...

A newly developed generative AI model is helping researchers explore protein dynamics with increased speed. The deep learning system, called BioEmu, predicts the full range of conformations a protein ...

CGSchNet, a fast machine-learned model, simulates proteins with high accuracy, enabling drug discovery and protein engineering for cancer treatment. Operating significantly faster than traditional all ...

Dynamin assembles into a ring around the neck of a forming vesicle and utilizes GTP hydrolysis energy to constrict and sever the membrane. The simulation reveals that the dynamin ring expands (loosens ...