Theoretical Seminars: Difference between revisions
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(New page: == Clustering methods (Itamar Kass, 30.10.08)== *PDF file of the talk here *Complementary reading: *#[[media:Algorithms_for_Clustering_Molecular_Dynamics_C...) |
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== 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 | |||
#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)== | == Clustering methods (Itamar Kass, 30.10.08)== | ||
*PDF file of the talk [[Media:Clustering_methods.pdf|here]] | *PDF file of the talk [[Media:Clustering_methods.pdf|here]] | ||
Revision as of 01:14, 25 March 2009
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
- 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...
