Mathematicians unleash multifold speed boost for supercomputer simulations of molecules

More than 20% of the workload on the world's 500 fastest supercomputers is spent simulating how atoms and molecules move—with applications ranging from material design to identifying drug interactions ...
Nature

Tutorial: theoretical methods for attosecond molecular ionization and dynamics

Attosecond pulses currently produced in the laboratory from high-harmonic generation or free-electron lasers lie in the extreme ultraviolet and X-ray spectral regions. Therefore, absorption of a ...
Drug Target Review

European initiative aims to bring molecular dynamics into mainstream drug discovery

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

Targeting programmed death ligand 1 for anticancer therapy using computational drug repurposing and molecular simulations

Discovering new drug candidates for complex diseases like cancer is a significant challenge in modern drug discovery. Drug repurposing provides a cost-effective and time-efficient strategy to identify ...