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This repository is the used for teaching the Physical Chemistry Practicum about Molecular Dynamics (MD) simulations for pharmacy and biology students at ETHZ

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Insights into the Dynamics of Peptide Alpha Helix Formation

Physical Chemistry Practicum - Molecular Dynamics Simulations

Content

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

preperation material

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Comming soon

Authors

Carmen Esposito (Postdoc), Benjamin Ries (PhD student), Marina Oliveria (PhD student), Sadra Kashef Ol Gheta (Postdoc)

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This repository is the used for teaching the Physical Chemistry Practicum about Molecular Dynamics (MD) simulations for pharmacy and biology students at ETHZ

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