More than a hundred experts in molecular simulation have published a paper in the journal Nature Methods calling for a paradigm shift in molecular dynamics data management. The paper, led by Modesto ...

Molecular Dynamics Simulations are grounded in classical mechanics, particularly Newton’s laws of motion, to predict how particles move within a system. The force acting on each atom is calculated ...

Reducing carbon dioxide emissions from industrial processes and energy production remains one of the major technological challenges in addressing climate change. Membrane-based gas separation offers ...

DNA (deoxyribonucleic acid), the molecular "blueprint" carrying the genetic instructions that influence the growth, development, reproduction and predispositions of individual humans, can undergo ...

Assistant Professor Aditya Lele uses multiscale computational modeling, machine learning and molecular-level simulations to solve complex engineering and scientific challenges. His research connects ...

Researchers have made a meaningful advance in the simulation of molecular electron transfer -- a fundamental process underpinning countless physical, chemical and biological processes. The study ...

Scientists have identified and demonstrated a method to process a plant-based material called nanocellulose that reduced energy needs by a whopping 21%, using simulations on the lab's supercomputers ...

The TITO AI model learns to fast-forward in time at a faster rate than conventional numerical simulations, enabling researchers to characterise the physical properties of molecules more quickly. The ...