Nature

Convergence and equilibrium in molecular dynamics simulations

The analysis of Molecular Dynamics (MD) simulations is most often based on the implicit assumption that the system was in thermodynamic equilibrium. For example, in biomolecular simulations, the ...
Nature

Predicting equilibrium distributions for molecular systems with deep learning

Deep learning methods excel at predicting molecular structures with high efficiency. For example, AlphaFold predicts protein structures with atomic accuracy 1, enabling new structural biology ...
Purdue University

Understanding Equilibrium

The Understanding Equilibrium STEM Certificate is a self-guided program that reinforces the topics of equilibrium with students, including: reversible reactions, reaction rates, Le Châtelier, the ...