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

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 ...

AI fast-forwards molecular simulations by 10,000-fold

A new AI model has become so good at predicting how molecules evolve over time that, in the future, it could speed up the ...
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 ...