Biomolecular sampling

Here are some thoughts for biomolecular sampling:

Different issues:

• What are the problems that are being solved?
• What are the different theoretical approaches/philosophies?
• What are the domains of applicability?
• What can be done now?
• What are the challenges?
• Examples of successes?

Some topics:

• Protein folding
  • Multicanonical
  • Umbrella sampling
    • Torrie and Valleau The original paper on umbrella sampling
    • Other papers
  • Metadynamics
• Sidechain motion

• Rigid body motion

General Issues

• Defining collective variables