Description:
This course is designed to provide a comprehensive and practical understanding of Molecular Dynamics (MD) Simulation using three powerful platforms: MOE (Molecular Operating Environment), Schrödinger, and Molecular Dynamics is an essential computational technique used to simulate the physical movements of atoms and molecules over time, which helps in understanding molecular interactions, protein-ligand binding, conformational changes, and much more. The course will introduce key concepts of MD simulation, provide in-depth practical exercises, and teach you how to analyze results effectively.
Learning Outcomes:
By the end of this course, learners will be able to:
Understand the core principles and importance of Molecular Dynamics Simulation in drug discovery, protein modeling, and molecular research.
Set up, run, and analyze Molecular Dynamics Simulations using MOE, and Schrödinger .
Choose appropriate force fields, simulation parameters, and systems for molecular dynamics simulations.
Interpret and analyze simulation data to study protein-ligand interactions, conformational changes, and binding affinities.