Skip to content

Lecture 15
Ensembles and atomistic insights

Date: Oct 24, 2024

This final lecture in the MD series focuses on the analysis and interpretation of MD simulation data. We'll explore common analysis techniques and how to extract meaningful biological insights from simulation trajectories.

Learning objectives

After today, you should better understand:

  1. Molecular ensembles and their relevance.
  2. Maintaining thermodynamic equilibrium.
  3. Relaxation and production MD simulations.
  4. RMSD and RMSF as conformational changes and flexibility metrics.
  5. Relationship between probability and energy in simulations.

Readings

Relevant content for today's lecture.

  • Any scientific literature.

Presentation