Theoretical Seminars: Difference between revisions
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See the [[meeting schedule|Group meeting schedule]]. | See the [[meeting schedule|Group meeting schedule]]. | ||
== Next Theoretical Seminar: Prediction of secondary structures (David Poger, 16.04.09) == | |||
''More to come soon...'' | |||
== Suggested topics == | == Suggested topics == | ||
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#Error in Crystal Structures and its implications. Can MD be used for X-ray structure refinement? | #Error in Crystal Structures and its implications. Can MD be used for X-ray structure refinement? | ||
== Clustering methods (Itamar Kass, 30.10.08)== | |||
== Past Theoretical Seminars == | |||
=== 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]] | ||
*Complementary reading: | *Complementary reading: | ||
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*#[[media:Clustering_molecular_dynamics_trajectories-_I._Characterizing_the_performance_of_different_clustering_algorithms.pdf| Shao, J ''et al'' (2007) Clustering molecular dynamics trajectories: 1. Characterizing the performance of different clustering algorithms. ''J. Chem. Theory Comput.'' '''3''', 2312-2334]] | *#[[media:Clustering_molecular_dynamics_trajectories-_I._Characterizing_the_performance_of_different_clustering_algorithms.pdf| Shao, J ''et al'' (2007) Clustering molecular dynamics trajectories: 1. Characterizing the performance of different clustering algorithms. ''J. Chem. Theory Comput.'' '''3''', 2312-2334]] | ||
*#[[media:Peptide_Folding-_When_Simulation_Meets_Experiment.pdf| Daura, X ''et al'' (1999) Peptide folding: when simulation meets experiment. ''Angew. Chem. Int. Ed.'' '''38'' (1/2), 236-240]] | *#[[media:Peptide_Folding-_When_Simulation_Meets_Experiment.pdf| Daura, X ''et al'' (1999) Peptide folding: when simulation meets experiment. ''Angew. Chem. Int. Ed.'' '''38'' (1/2), 236-240]] | ||
Revision as of 01:57, 25 March 2009
Schedule
See the Group meeting schedule.
Next Theoretical Seminar: Prediction of secondary structures (David Poger, 16.04.09)
More to come soon...
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?
Past Theoretical Seminars
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
