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 ...

The unfolded protein response (UPR) is a crucial signaling network that preserves endoplasmic reticulum (ER) homeostasis, impacting both health and disease. When ER stress occurs, often due to an ...

Physicists explains how the theoretical chemist Martin Karplus and his team applied the approach of molecular dynamics simulation to a large biological molecule, a protein, deeply impacting ...

On the basis of molecular dynamics simulations they explain how selection between competing methane hydrate polymorphs occurs, and how this might be generalized to other hydrates and molecular ...

Molecular Dynamics is a computer simulation methodology that analyzes the motion and interactions of atoms during a fixed period of time. For systems as small as single cells and systems as large ...

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 ...

The researchers also highlighted the importance of molecular dynamic (MD) simulations and molecular docking (MDO) analysis for combating EIDs. Study: Molecular docking used as an advanced tool to ...

such as all-atom molecular dynamics simulations, for a wide range of polymer materials systems. Building on this foundation, the group created SPACIER, an open-source software that integrates ...

More than a hundred experts in molecular simulation have published a paper in the journal Nature Methods calling for a paradigm shift in molecular dynamics data management. The paper, led by ...