Update README.md
Browse files
README.md
CHANGED
|
@@ -1,3 +1,4 @@
|
|
|
|
|
| 1 |
---
|
| 2 |
license: afl-3.0
|
| 3 |
language:
|
|
@@ -7,4 +8,6 @@ tags:
|
|
| 7 |
- chemistry
|
| 8 |
size_categories:
|
| 9 |
- 100B<n<1T
|
| 10 |
-
---
|
|
|
|
|
|
|
|
|
| 1 |
+
## DD-13M: Enhanced Sampling, Public Dataset and Generative Model for Drug-Protein Dissociation Dynamics
|
| 2 |
---
|
| 3 |
license: afl-3.0
|
| 4 |
language:
|
|
|
|
| 8 |
- chemistry
|
| 9 |
size_categories:
|
| 10 |
- 100B<n<1T
|
| 11 |
+
---
|
| 12 |
+
|
| 13 |
+
We propose an enhanced sampling strategy to efficiently implement the drug-protein dissociation process in MD simulations and estimate the free energy surface (FES). We constructed a program pipeline of MD simulations based on this sampling strategy, thus generating a dataset including 26,612 drug-protein dissociation trajectories containing about 13 million frames.
|