Platform>PPI AIMD

PPI AIMD

From The Mind Come Drugs of the Future

01

Preparing complex and topology

  • 1

    Preparing two different proteins using X-ray or Alpha-fold2 from RCSB or InCerebro database

02

Select best position of protein-protein via docking

  • 1

    Selecting best binding positions using molecular docking

03

Hit residue mutation in each position via PPI prediction

  • 1

    Predicting major residue mutation considering interaction

04

Orienting & Packing Bilayer

  • 1

    Inserting protein into bilayer membrane or into water box

  • 2

    Energy Minimization followed by Equilibration

05

Molecular Dynamics Simulation

  • 1

    Molecular dynamics simulation for protein-protein complex in biosimilar environment

06

Automated Post-MD Analysis

  • 1

    Analyzing binding affinity of protein-protein

  • 2

    Analyzing energetic contribution of each inter-residue interaction