Difference between revisions of "Biomolecular sampling"
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| − | Here are some thoughts for 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 | *Protein folding | ||
Revision as of 13:38, 14 June 2011
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