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

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 ...

Molecular Dynamics Simulations are grounded in classical mechanics, particularly Newton’s laws of motion, to predict how particles move within a system. The force acting on each atom is calculated ...

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 ...

Researchers have used machine learning and supercomputer simulations to investigate how tiny gold nanoparticles bind to blood proteins. The studies discovered that favorable nanoparticle-protein ...

Researchers have used computational models to understand what drives the accumulation of alpha-synuclein protein, a key culprit in the development of Parkinson's disease. Researchers have used ...