Past–future information bottleneck for sampling molecular reaction coordinate simultaneously with thermodynamics and kinetics
Efficient sampling of rare events in all-atom molecular dynamics simulations remains a challenge. Here, the authors adapt the Predictive Information Bottleneck framework to sample biomolecular structure and dynamics through iterative rounds of biased simulations and deep learning.
Saved in:
| Main Authors: | , , |
|---|---|
| Format: | article |
| Language: | EN |
| Published: |
Nature Portfolio
2019
|
| Subjects: | |
| Online Access: | https://doaj.org/article/caa466098ced4ead883d94055910040d |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Be the first to leave a comment!