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

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

The model is trained on a massive dataset over 200 milliseconds of molecular dynamics simulations and half a million protein ...

A newly developed generative AI model is helping researchers explore protein dynamics with increased speed. The deep learning system, called BioEmu, predicts the full range of conformations a protein ...

Molten carbon can crystallize into diamond or graphite, but it has been difficult to study this process. New simulations show ...

Here we use cryogenic electron microscopy to determine the structure of TbAQP2 from Trypanosoma brucei, bound to either the substrate glycerol or to the sleeping sickness drugs, pentamidine or ...

Differentiable molecular simulation calculates gradients of observables with respect to parameters through molecular dynamics trajectories. Here, we improve this approach by explicitly calculating ...

A quantum computer has used a single atom to model the complex dynamics of organic molecules interacting with light ...

Experimentally, it is challenging to characterize nanometer-scale electrosprayed droplets; however, molecular dynamics (MD) simulations pose an attractive solution by providing a molecular perspective ...

Molecular dynamics simulations offer insights into macromolecular structures and functions through extensive time-series atomic data. Two widely used metrics for assessing these simulations are RMSD ...

Hardware Software supercomputer amd instinct Frontier sets fluid dynamics speed record, cutting simulation time from 38.5 to 1.5 hours on AMD GPUs Using GPU cores instead of CPUs provides a ...