Machine learning is rapidly transforming molecular dynamics simulations by enabling the construction of highly accurate interatomic potentials derived from high‐level quantum calculations. This ...

Fluid dynamics simulation techniques have undergone significant evolution in recent years, combining traditional numerical methods with innovations such as data‐driven modelling and machine learning.

The cover image of 10/2024 issue of Bioconjugate Chemistry, displaying a tunable ligand-protected gold nanocluster as a drug delivery system with high affinity to integrin αvβ3, a key regulator of ...

In context: Computational fluid dynamics (CFD) exploits the power of computer technology to study and predict how fluids behave under simulated conditions. Supercomputers can do wonders with CFD ...