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

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

CGSchNet, a fast machine-learned model, simulates proteins with high accuracy, enabling drug discovery and protein ...

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

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

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 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 ...

How molten carbon crystallizes into either graphite or diamond is relevant to planetary science, materials manufacturing and nuclear fusion research. A new study uses computer simulations to study how ...

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 ...