More than 20% of the workload on the world's 500 fastest supercomputers is spent simulating how atoms and molecules move—with ...

A new AI model has become so good at predicting how molecules evolve over time that, in the future, it could speed up the costly and time-consuming process of testing new drugs. In the long term, this ...

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 ...

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 ...

What if the vast amounts of data generated by molecular dynamics simulations could be routinely shared and reused? A new €10 ...

The low efficiency of water injection in low-permeability coal seams is the primary problem restricting safe production in coal mines. Self-diverting acidizing technology can effectively solve the ...

A research team at Mahidol University, Thailand, has discovered that tosyl groups, long regarded as routine synthetic handles ...

Streptococcus gallolyticus (Sg) is a non-motile, gram-positive bacterium that causes infective endocarditis (inflammation of the heart lining). Because Sg has gained resistance to existing antibiotics ...

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 ...

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 ...

Generation Molecular Modelling, Simulation, Free Energy Methods & Synthesis: An End-to-End Workflow from Structure- and ...