Theoretical Seminars: Difference between revisions
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#Soft Core non-bonded interactions | Alpesh | #Soft Core non-bonded interactions | Alpesh | ||
#Structural Determination | Mitchell | #Structural Determination | Mitchell | ||
#<font color="gray">How to define Clusters and what can we learn from it on proteins properties? | Itamar </font> | #<font color="gray">How to define Clusters and what can we learn from it on proteins properties? | Itamar — ''Done''</font> | ||
#Gromacs 4: What's new - What's broken? ''Breaking the 2fs time step barrier and clever parallelisation.'' | #Gromacs 4: What's new - What's broken? ''Breaking the 2fs time step barrier and clever parallelisation.'' | ||
#GROMOS2017 – New developments ''(Coming soon(ish)!)'' | #GROMOS2017 – New developments ''(Coming soon(ish)!)'' | ||
Revision as of 01:25, 25 March 2009
Schedule
See the Group meeting schedule.
Suggested topics
You are more than welcome to suggest topics for future theoretical seminars.
Name of topic | Suggestion by
- Soft Core non-bonded interactions | Alpesh
- Structural Determination | Mitchell
- How to define Clusters and what can we learn from it on proteins properties? | Itamar — Done
- Gromacs 4: What's new - What's broken? Breaking the 2fs time step barrier and clever parallelisation.
- GROMOS2017 – New developments (Coming soon(ish)!)
- Error in Crystal Structures and its implications. Can MD be used for X-ray structure refinement?
Clustering methods (Itamar Kass, 30.10.08)
- PDF file of the talk here
- Complementary reading:
- Torda, AE and van Gunsrteren, WF (1994) Algorithms for clustering molecular dynamics configurations. J. Comput. Chem. 15 (12), 1331-1340
- Shao, J et al (2007) Clustering molecular dynamics trajectories: 1. Characterizing the performance of different clustering algorithms. J. Chem. Theory Comput. 3, 2312-2334
- Daura, X et al (1999) Peptide folding: when simulation meets experiment. Angew. Chem. Int. Ed. '38 (1/2), 236-240
Prediction of secondary structures (David Poger, 16.04.09)
More to come soon...
