MDwizard

This GUI Software Allows Researchers to
- Build PL complex and visualize Protein-Ligand Interaction(3D/2D)
- SES surface and vdw radii to observe cavity
- Sketch within Visualizer and Dock
- Run MD simulation for Protein-Ligand System with CUDA or OpenCL
- Visualize MD simulation, Save as MP4 and Analyze MD Plots like RMSD, RMSF and FEL etc.
- Get Dynamic Interaction Occupancy and Energetics Per Frame to classify amino acid residues as anchors, transient, accessible and non hotspots.
- Frame wise scoring with AD4 scoring, vina, vinardo and dkoes_scoring

For Linux Version (Runner & GUI): https://github.com/Muzatheking12/MDWizard-LINUX
Available currently in Windows 10/11 and Linux, CUDA version 13 and above
Any Issues, contact: kabeermuzammil614@gmail.com

Features

MD Simulation and Viewer
Amino Acid Residue Mapping
3D/2D Interaction (Hbond, Pi-Pi etc)
Post Docking Analysis ( SES & vdw radii)
AD4 scoring, Vinardo, Vina and Dkoes_scoring for PL complex and in dynamics
VTK visualization
Dynamic Interaction Occupancy and Energetics Plots
Sketching and Docking

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License

GNU General Public License version 3.0 (GPLv3)

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Additional Project Details

Operating Systems

Windows

Intended Audience

Science/Research

User Interface

Win32 (MS Windows)

Registered

2026-10-15

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