Research Articles
The Atomic Ballet: How Computers Simulate a Shape-Shifting Metal
Explore how molecular dynamics simulations reveal the thermally induced martensitic transformation in NiAl, a fascinating atomic-scale process.
The Salty Science of Simulations: How Computer Models Reveal Water's Hidden Secrets
Explore how molecular dynamics simulations reveal the hidden behavior of sodium chloride in water at different concentrations and its implications for science and technology.
Breaking the Time Barrier: How Massive Parallelization is Revolutionizing Molecular Dynamics Simulations
Explore how massive parallelization is transforming first principles molecular dynamics, enabling unprecedented simulations of molecular processes.
The Digital Alchemist: Simulating the Secret Dance of Green Chemicals
Explore how molecular dynamics simulations and vibrational analysis unlock the secrets of ionic liquid analogues for green technology.
The Secret Dance of Soap: How Water Organizes Around a Split-Personality Molecule
Discover how supercomputer simulations reveal the fascinating molecular choreography of soap molecules interacting with water through Ab Initio Molecular Dynamics.
Cracking Salt's Secret Code: How Computers Simulate the Invisible Dance of Ions
Explore how molecular dynamics simulations reveal the hidden effects of ions on proteins and DNA, revolutionizing drug design and materials science.
The Digital Microscope: When Simulating Reality Isn't Perfect
Exploring how scientists measure and minimize uncertainty in molecular dynamics simulations to create more reliable digital models of reality.
The Digital Dance of Proteins: Why Time and Copies Matter in the Virtual Lab
Explore how molecular dynamics simulations use simulation length and multiple replicas to accurately capture the complex behavior of proteins, the workhorses of life.
The Invisible Bridges: How Computer Simulations Reveal Why Strong Materials Snap
Exploring how molecular dynamics simulations reveal the hidden rupture mechanisms of glassy polymer bridges in reinforced materials.
The Concentration Paradox: How Molecular Dynamics Simulations Reveal Protein Aggregation Secrets
Exploring how molecular dynamics simulations uncover the mechanisms behind protein aggregation at different concentrations, with implications for neurodegenerative diseases and biotherapeutics.