This is a living document. 

1. Workshop: CCPBioSim workshop: structural bioinformatics resources and tools for molecular dynamics simulations.

2. Workshop: Machine Learning Augmented Sampling for the Molecular Science

3. Package: MDAnalysis

4. Package: GROMACS

5. Article: Enhanced Sampling in the Age of Machine Learning: Algorithms and Applications (2025, Chemical Reviews) *

6. Article: Explainable chemical artificial intelligence from accurate machine learning of real-space chemical descriptors (2025, Nature Communications)

7. Article: Collective Variable-Based Enhanced Sampling: From Human Learning to Machine Learning (2024, The Journal of Physical Chemistry Letters)

8. Article: Enhanced Sampling with Machine Learning (2024, Annual Reviews) *

9. Article: Interrogating RNA-Small Molecule Interactions with Structure Probing and Artificial Intelligence-Augmented Molecular Simulations (2022, Acs Central Science)

10. Article: Deep learning the slow modes for rare events sampling (2021, Biophysics and Computational Biology) *

11. Article: Machine learning for collective variable discovery and enhance sampling in biomolecular simulation (2020, Molecular Physics)

12. Article: Data-Drive Collective Variables for Enhanced Sampling (2020, The Journal of Physical Chemistry Letters)

13. Article: VAMPnets for deep learning of molecular kinetics (2018, Nature Communications)

14. Article: Enhanced Sampling in Molecular Dynamics Using Metadynamics, Replica-Exchange, and Temperature-Acclearation (2013, Entropy)

15. Masterclass: PLUMED *

16. Github repos: mlcolvar *

17. Github repos: ops_tutorial (OpenPathSampling)

18. Github repos: westpa ( Weighted ensemble simulation)

19. Github repos: DL4Proteins-notebooks

20. Github repos: OpenMM