Molecular dynamics (MD) simulations offer a powerful computational approach to decipher the complex and transient nature of peptide-protein interactions. By calculating the time-dependent behaviour of ...

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 ...

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 ...

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 ...

New computer simulations that model every atom of a protein as it folds into its final three-dimensional form support the existence of a recently identified type of protein misfolding. Subscribe to ...

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 ...

In a recent study published in the PNAS, researchers constructed a full-length severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) spike (S) structure in its membrane-bound state to study ...

In a systematic review published in Progress in Biophysics and Molecular Biology, researchers presented an overview of factors influencing emerging infectious diseases (EIDs), particularly human ...