Molecular dynamics allows the atoms and molecules to interact for a fixed period of time, giving a view of the dynamic "evolution" of the system.

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 ...

Department of Chemical and Materials Engineering, University of Kentucky, Lexington, Kentucky 40506, United States Department of Chemistry and Biochemistry, Butler University, Indianapolis, Indiana ...

MDAnalysis is a Python library to analyze molecular dynamics simulations.

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 ...

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 ...

An integrated structural biology approach encompassing solid-state NMR and molecular dynamics simulations was implemented to obtain an atomic view of the ordered polyglutamine core and fuzzy coat ...

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 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 ...

An exploration of the unanswered questions in how the molecular chaperone Hsp90 supports protein homeostasis, and how single-molecule techniques could drive future breakthroughs in answering them.

Impact and progress Frontiers' impact Progress Report 2022 All progress reports ...