Update README.md

README.md

@@ -4,6 +4,13 @@ license: cc-by-4.0
 
 # A Dataset of Small Protein Conformational Ensembles from All-Atom Molecular Dynamics Simulations
 
+## Authors
+**Zilin Ren**, **Ying Hu**, **Xin Yang**
+
+---
+
+## Dataset Overview
+
 This dataset, hereafter referred to as **DynoDB**, consists of 8,385 molecular dynamics (MD) trajectories of small proteins (5–100 amino acids). Each entry contains 1,000 ensemble frames extracted from 100 ns production runs, providing a systematic characterization of small protein conformational landscapes at the atomic scale.
 
 ## License
@@ -13,7 +20,7 @@ This dataset is licensed under the **Creative Commons Attribution 4.0 Internatio
 ## Citing The Dataset
 
 If you use this dataset in your research, please cite the following paper:
-[... (Scientific Data, 2026)]
+[... (Scientific Data, 2026)]  
 DOI: https://doi.org/10.57967/HF/7057
 
 ## Dataset Structure
@@ -22,19 +29,17 @@ The data is organized as follows:
 - `static_structures/`: Initial PDB conformations.
 - `processed_structures/`: Preprocessed and repaired models.
 - `trajectory_frames/`: Extracted frames (1,000 per system).
-- `metadata/`: 
-  - `Sheet 1`: Structural and functional annotations for 8,385 entries.
-  - `Sheet 2`: Specific identifiers for the 130 validation systems (ATLAS benchmarks).
+- `metadata/`: Multi-sheet Excel/CSV files providing comprehensive structural, dynamic, and functional annotations.
   
 ## Dataset Size
 
-|  Dataset Metric   | Value  |
-|  ----  | ----  |
-|  Number of trajectories   | 8,385  |
-| Length per trajectory  | 100 ns |
-| Cumulative simulation time  | 838.5 µs |
-|  Total number of atoms   | 3,990,516  |
-|  Average system size (atoms)  | ~476  |
-| Total number of residues  | 491,395 |
-| Average system size (residues)  | ~59 |
-| Storage size  | ~611GB |
+| Dataset Metric | Value |
+| :--- | :--- |
+| Number of trajectories | 8,385 |
+| Length per trajectory | 100 ns |
+| Cumulative simulation time | 838.5 µs (~0.84 s) |
+| Total number of atoms | 3,990,516 |
+| Average system size (atoms) | ~476 |
+| Total number of residues | 491,395 |
+| Average system size (residues) | ~59 |
+| Storage size | ~611 GB |