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Introduction

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HIbrahim edited this page Dec 30, 2021 · 5 revisions

Welcome to MDPerTool Standalone Software.

MDPerTool is a software tool for energy dissipation-based allosteric pathway investigation via Molecular Dynamics simulations.

The main functionality of the software includes:

  • Classical Molecular Dynamics

  • Each Residue Energy Calculation from Trajectory (*.xtc or *.dcd)

  • Real-time monitoring of the running simulation

  • A visualization interface for:

    1. 3D Directed Shortest path representation on protein
    2. Source-Target based pair network construction

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