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 yield thermodynamic and time-dependent behavior, elucidating the role of intrinsically ...

The exascale- class Frontier supercomputer set a new standard for calculating the number of atoms in a molecular dynamics simulation 1,000 times greater in size and speed than previous simulations of ...

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 ...

Sandia National Laboratories announced today a new speed record in molecular dynamics simulation. A collaborative research team ran simulations using the Cerebras Wafer Scale Engine (WSE) processor ...

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 ...

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 ...

G-protein-coupled receptors (GPCRs) are one of the largest families of cell surface proteins in the human body that recognize hormones, neurotransmitters, and drugs. These receptors regulate a wide ...

For decades, scientists assumed that order drives efficiency. Yet in the bustling machinery of mitochondria—the organelles ...

The landscape of peptide-based research continues to broaden as investigators pursue compounds capable of interacting with molecular networks involved in cellular communication, structural maintenance ...