Research Articles
Unlocking Liquid Metals' Secrets: How Cross-Correlation Reveals Atomic Patterns
Discover how cross-correlation analysis combined with molecular dynamics simulations is revealing the hidden atomic patterns in liquid metals, enabling breakthroughs in reconfigurable electronics and advanced materials.
Sweet & Stable: How Sugar Coating Shapes a Vital Bodyguard Protein
Explore how glycosylation affects the stability and function of alpha-1-antitrypsin through molecular dynamics simulations and its implications for therapeutic development.
The Secret Life of Melting Au-Pd Nanoparticles
Explore the fascinating melting behavior of Au-Pd nanoparticles through molecular dynamics simulations and discover how geometry influences thermal stability at the nanoscale.
When Carbon Nanotubes Buckle: The Nano-Scopic Quest for Stronger Materials
Exploring how carbon nanotubes buckle under pressure and the computational methods used to predict this behavior for next-generation materials.
The Invisible Dance of Molecules: How Benzoic Acid Clusters Defy Classical Crystal Formation
Discover how molecular dynamics simulations reveal subcritical clusters in benzoic acid that challenge classical nucleation theory and reshape our understanding of crystal formation.
When Green Chemistry Gets Wet: The Secret Lives of Designer Liquids
Exploring how water affects Deep Eutectic Solvents through molecular dynamics simulations and their implications for green chemistry.
When Molecules Meet: How Reactive Martini Simulates Chemistry in a Coarse-Grained World
Explore how Reactive Martini enables chemical reaction simulations in coarse-grained molecular dynamics, bridging computational efficiency with chemical accuracy.
The Tiny Gold Giants: How Au19 and Au20 Clusters Defy Expectations at High Temperatures
Exploring the finite temperature behavior of tetrahedral Au19 and Au20 gold clusters through ab initio molecular dynamics simulations.
Decoding Protein Dance: How Scientists Capture Biomolecules in Motion
Explore how scientists use molecular dynamics simulations and clustering algorithms to capture the intricate movements of proteins and identify metastable states.
How a Single Molecule in Your DNA Can Change Everything
Explore how computational biology predicts how single molecule changes in DNA can alter cellular function and impact health.