Update README.md
Browse files
README.md
CHANGED
|
@@ -1,5 +1,8 @@
|
|
| 1 |
## DD-13M: Enhanced Sampling, Public Dataset and Generative Model for Drug-Protein Dissociation Dynamics
|
| 2 |
-
|
|
|
|
|
|
|
|
|
|
| 3 |
license: afl-3.0
|
| 4 |
language:
|
| 5 |
- en
|
|
@@ -8,6 +11,6 @@ tags:
|
|
| 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.
|
|
|
|
| 1 |
## DD-13M: Enhanced Sampling, Public Dataset and Generative Model for Drug-Protein Dissociation Dynamics
|
| 2 |
+
|
| 3 |
+
|
| 4 |
+
|
| 5 |
+
```
|
| 6 |
license: afl-3.0
|
| 7 |
language:
|
| 8 |
- en
|
|
|
|
| 11 |
- chemistry
|
| 12 |
size_categories:
|
| 13 |
- 100B<n<1T
|
| 14 |
+
```
|
| 15 |
|
| 16 |
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.
|