Description:
This course is a comprehensive guide to performing Molecular Dynamics (MD) Simulations using GROMACS, one of the most powerful and widely used tools for simulating molecular systems. GROMACS is known for its speed, efficiency, and flexibility in handling large biomolecular simulations. This course will take you from the basics of MD simulations through practical exercises using GROMACS to simulate protein-ligand interactions, molecular behavior, and conformational dynamics. You will also learn how to analyze simulation data and apply these techniques to real-world research in molecular biology and drug discovery.
Learning Outcomes:
By the end of this course, learners will be able to:
Understand the fundamentals of Molecular Dynamics Simulations and their role in molecular research.
Set up and run Molecular Dynamics Simulations using GROMACS.
Configure simulation parameters such as temperature, pressure, and time steps to perform accurate MD simulations.
Analyze and interpret MD simulation results, including RMSD, RMSF, and protein-ligand interaction data.