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evert
2010 May 17
0
looking for Variable selections models, techniques, methods
We still have a long way to go with the data we were given by some drug discovery scientists.
The problem is to select the few variables (Collective Variables), from a set of variables sampled during a
Molecular Dynamics simulation, which exhibit a consistent and coherent relationship with the given minimum-work
curve, all over the time it takes the molecule to migrate from the initial