The Green Institute of Chemical Biomedical & Environmental Sciences

Sustaining Life Through Science & Innovation

Dua

Molecular Dynamic Simulations

Duration: 6 Weeks
Schedule:
Thursday - 7:00 AM to 9:00 AM
Friday - 7:00 AM to 9:00 AM
Application Deadline:
Open
Delivery Method: Online
Course Fee: TBA

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Course Overview:

This online course provides a practical introduction to Molecular Dynamics (MD) Simulation for studying the dynamic behavior of molecular systems. Participants will learn the fundamentals of MD simulations, system preparation, force fields, solvation, energy minimization, equilibration, and production runs. The course also covers analysis of key parameters such as RMSD, RMSF, radius of gyration, hydrogen bonds, and protein–ligand interactions, enabling learners to interpret simulation trajectories and apply MD techniques in computational chemistry, structural biology, and drug discovery research.

Learning Outcomes:

At the end of this course, participants will be able to:

  • Understand the fundamentals and principles of Molecular Dynamics (MD) simulation.
  • Prepare protein–ligand and molecular systems for MD simulations.
  • Understand and select appropriate force fields, solvent models, and simulation parameters.
  • Perform energy minimization, equilibration, and production simulations.
  • Analyze MD trajectories using RMSD, RMSF, radius of gyration, and hydrogen-bond analysis.
  • Evaluate protein–ligand stability and interaction patterns during simulations.
  • Interpret and visualize MD simulation results and trajectories.
  • Apply MD simulation techniques to drug discovery and computational research.

 

Please note: At the end of the course, you will receive an E-certificate. For more details, please visit the Policies section.

We provide tailored versions of our courses to cater to the specific needs of organisations. The pricing for customised courses may differ from that of our open-enrollment courses. For more details on pricing and customised training options, please contact us to discuss your organisation’s specific requirements.