The Helfrich theory of membrane bending, supported by molecular dynamics simulations, is a promising approach for evaluating ...

Japanese researchers have developed a simulation-based technique to measure the bending rigidity of graphene sheets with ...

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 ...

An international team led by Einstein Professor Cecilia Clementi in the Department of Physics at Freie Universität Berlin has ...

Ionic liquids (ILs) are a class of molten salts with a collection of exciting properties, which have been employed for ...

A team of researchers at Oak Ridge National Laboratory has published a new study in the Royal Society of Chemistry’s ...

The aMD simulations showed that RMSD of RBD WT -ACE2, RBD Alpha -ACE2, and RBD Delta -ACE2 complexes were in the 1 to 3 Å fluctuation range. However, the RBD Omicron -ACE2 complex represented ...

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 ...

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 ...