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 ...

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 ...

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

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

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 ...

Springer. "Legacy of a molecular dynamics trailblazer." ScienceDaily. ScienceDaily, 18 November 2022. <www.sciencedaily.com / releases / 2022 / 11 / 221118114832.htm>.