[MKFGSMGKAAAACSCATGGSCTCTGSCKCKECKCNSCKKAAAACCSCCPMSCAKCAQGCVCKGASEKCSCCKKAAAAGS]
Clustering application was used to obtain clusters by calculating RMSD between all the structures and joining them to their corresponding neighbours, the resulting clustered models were sorted by their free-energy in order to obtain the model with the lowest value—which is intended to satisfy the Anfinsen's thermodynamic hypothesis—thus, the most accurate aproximation to the native state (it's sensitivity depends strongly on the size of the explored portion of the conformational space).
Results
As molecular simulations are time-consuming (computationally), we only have partial results for rhMT ab initio modelling (partial model generated by using 5000 simulated structures as input for the Cluster application). Unfortunatelly, this model is not accurate enough describe the native structure of rhMT. >
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