Physical Chemistry Practicum - Molecular Dynamics Simulations
This teaching project is used for the Physical Chemistry Practicum with the topic Molecular Dynamics (MD) Simulations for pharmacy and biology students. Here, fundamentals and analysis of MD simulations are taught, like:
- H-Bond analysis
- structural RMSD analysis
- Free Energy Calculation
- Torsional Angle Distribution analysis
- Butina Clustering
- NOE - Analysis
Additional content of the teaching unit can be found in the literature folder:
- Introduction to MD
- Introduction and guided exercise: Insights into the Dynamics of Peptide Alpha Helix Formation
- How to visualize a molecule
Comming soon
Carmen Esposito (Postdoc), Benjamin Ries (PhD student), Marina Oliveria (PhD student), Sadra Kashef Ol Gheta (Postdoc)