Research Articles
Unlocking Nature's Secrets: How FPGAs Supercharge Molecular Discovery
Explore how FPGA-accelerated molecular dynamics simulations are revolutionizing drug discovery and materials science through specialized hardware acceleration.
The Shapeshifting World of Molecules: How AI Learns Nature's Molecular Dance
Discover how Distributional Graphormer (DiG) uses deep learning to predict molecular equilibrium distributions, revolutionizing drug discovery and materials science.
Seeing the Invisible: The Quest to Capture Single Molecules at Room Temperature
Explore the groundbreaking advances in single-molecule spectroscopy at room temperature, revealing hidden molecular dynamics and heterogeneity.
The Invisible Dance: How Surface Nanostructures Change Over Time
Explore how surface nanostructures decay over time through long-timescale dynamics, from cicada wings to advanced technological applications.
Unlocking Scientific Secrets: How rCUDA Supercharges Molecular Simulations
Discover how rCUDA technology revolutionizes molecular dynamics simulations by maximizing GPU resource usage and accelerating scientific discovery.
Berni Alder and the Atomic Dance: How He Invented a New Way to See the Unseeable
Explore the revolutionary work of Berni Alder, the theoretical physicist who pioneered molecular dynamics and created the computational microscope to observe atomic motion.
The Self-Healing Crystal: How Shock Waves Can Mend a Broken Material
Discover how scientists are using shock waves and shear deformation to make materials heal themselves. A breakthrough in molecular dynamics simulation.
The Invisible Sieve: Cracking the Code of Molecular Separation
How scientists are using supercomputer simulations and Nonequilibrium Molecular Dynamics to design the perfect molecular filter.
Seeing the Invisible: How MetalWalls is Revolutionizing Battery Design
Discover how MetalWalls software acts as a computational super-microscope, simulating atomic interactions to revolutionize battery and fuel cell design.
Beyond the Microscope: How Computer Simulations Decode the Hidden Language of Ion Channels
Discover how combining molecular dynamics simulations with electrodiffusion models is revolutionizing our understanding of ion channel conductance and neural communication.