cAMP Binding to GmCNGC30 Activates Channel Activity

Overview

This project simulates the binding of cAMP to GmCNGC30 and its effect on channel activation.
The workflow performs template-based docking, linker conformer selection, and energy minimization using AmberTools.
All results are automatically saved in the result/ folder.

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Directory Structure

The repository is organized as follows:

project_root/
├── environment.yml        # Conda environment configuration
├── code/                  # Source code and execution scripts
│   ├── run.sh             # Main execution script
│   └── ...
├── data/                  # Input data and intermediate files
│   └── ...
├── result/                # Output directory for final results
└── README.md

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Environment Setup

Make sure you have Conda installed.

Create and activate the environment:

conda env create -f environment.yml
conda activate AmberTools23

Usage

To run the docking and minimization pipeline, execute the main script:

cd code
bash run.sh