Modeling molecular recognition through enhanced-sampling methods

Trainer: Attilio Vargiu

Overview: This lecture series will introduce you to using enhanced-sampling methods for molecular dynamics simulations. There is a strong focus on case-studies and practical examples as well as the theory behind the method.

Learning outcomes

By the end of this session you will be able to:

• Explain the theory behind molecular recognition.
• Discuss the flexibility problem in molecular docking.
• Describe the theory and mathematics behind replica-exchange MD and accelerated MD.
• Discuss the theory and mathematics behind EDES as well as its development.

Materials

• Enhanced sampling methods Part I – slides with notes
• Enhanced sampling methods Part II – slides with notes