🧩 About CGMedica
CGMedica is our in-house computational nanomedicine platform, developed to integrate multiple molecular simulation tools into a single reproducible pipeline.
🔨 Current Capabilities
Exosome & membrane builder: Automated bilayer/exosome construction with healthy vs. diseased lipid compositions
Force field integration: Direct support for CHARMM36-july2023 for DNA/RNA/lipid environments
Constant-pH compatibility: Interfaces with CHARMM-GUI to simulate acidic vs. physiological environments (e.g., pH 6.6 vs. 7.4)
Simulation manager: Automated GROMACS input generation (.mdp, .gro, .top, .xtc)
Analysis layer: Built-in Travis plugin wrappers for ASO retention %, leakage, and conformational shifts
CGMedica is still under development and not yet publicly released.
Some modules (exosome peptide docking, ASO permeation visualization) are experimental.
Known failures include unstable runs with certain lipid topologies and parameter mismatches at extreme protonation states.
📂 How It Was Used Here
Although CGMedica itself is not released, we are sharing:
All input/output files generated by CGMedica for this project
Example scripts and command lines used internally
Figures and processed results for reproducibility
This ensures that while CGMedica remains closed-source until stable, the data and workflow supporting this manuscript are transparent and verifiable.