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 ...

Molecular dynamics simulations have emerged as an indispensable tool in modern biomedical research, particularly in the study of protein kinases. This computational approach permits detailed ...

Dynamin is a protein that plays a central role in endocytosis—the process where cells internalize substances by wrapping them in cell membrane vesicles. For a vesicle to detach, the neck of the ...

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 ...

An international team led by Einstein Professor Cecilia Clementi in the Department of Physics at Freie Universität Berlin introduces a breakthrough in protein simulation. The study, published in the ...