A reusable and biodegradable fibrous foam developed by researchers at Wuhan University in China can remove up to 99.8% of microplastics from polluted water. The foam, which is made from a ...

Researchers at Rice University have made a meaningful advance in the simulation of molecular electron transfer ... simulator to model electron transfer dynamics with unprecedented tunability ...

This work introduces a dedicated thermostatization strategy for molecular dynamics simulations of gaseous systems ... as well as enable an adequate treatment of gas molecules under confinement, as ...

This study provides a methodological report on a modified adaptive sampling approach, multiple walker supervised molecular dynamics (mwSuMD), and its application ... This might explain why the RMSD of ...

With just a few lines of mBuild code, you can assemble reusable components into complex molecular systems for molecular dynamics simulations. mBuild is designed to minimize or even eliminate the need ...

Department of Theoretical Biophysics, Max Planck Institute of Biophysics, Max-von-Laue-Straße 3, 60438 Frankfurt am Main, Germany IMPRS on Cellular Biophysics, Max Planck Institute of Biophysics, ...

Currently employed computational methods to simulate materials and their mechanical behavior are based on molecular dynamics (MD) with atomistic ... in molecular simulations of materials under ...

A novel computational technique has been created to study high-density neutron matter in neutron stars, aiding in more accurate supernova simulations and offering new insights into neutrino behavior.

This domain, previously uncharacterized, plays a pivotal role in viral adhesion to host cells, a key step in MPXV pathogenesis. Using a combination of AI-based tools and molecular dynamics (MD) ...

In a groundbreaking development for computational science, a team of National Nuclear Security Administration (NNSA) Tri-Lab researchers has unveiled a revolutionary approach to molecular dynamics (MD ...