This repository contains all the Molecular Dynamics (MD) simulation data referenced in the paper "Transforming Tuberculosis Care: Rapid Accurate and Reliable Computer-Based Prediction of Drug Resistance to Guide Targeted Treatments". The dataset includes input files, output files, and calculated results, all of which were generated and analyzed mainly on the Polaris High-Performance Computing (HPC) platform as well as local computers.
The repository is organized into three main directories:
This directory contains:
A comprehensive list of mutations studied in this research. An input file template representative of a single mutation, demonstrating the setup used for simulations on the Polaris HPC platform.
This directory includes:
Raw output files for all mutations, which require further post-processing. A complete set of representative output files for one mutation, including trajectory files and other associated data.
This directory provides: ΔΔG calculation results for all mutations, including:
- ΔΔG values.
- Associated errors.
- Predicted outcomes compared with experimental results.
- Experimental data reliability and corresponding sample sizes.
Users interested in replicating or further analyzing the data should navigate to the relevant directories. The input templates can be adapted for use on HPC platforms with similar configurations to Polaris. Detailed post-processing scripts are available upon request.
If you use the data in this repository, please cite our paper:
For further questions or collaborations, please contact xxxxxx.zhang.23@ucl.ac.uk.