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1 TASK Quarterly : scientific bulletin of Academic Computer Centre in Gdansk

1 2014

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Mechanical unfolding of Ddfln4 studied by coarse-grained knowledge-based cabs model

Kouza M., Jamroz M., Gront D., Kmiecik S., Koliński A.

TASK Quarterly : scientific bulletin of Academic Computer Centre in Gdansk

2014

Vol. 18, No 4

373--378

Mechanical unfolding of the fourth domain of Distyostelium discoideum fi lamin ( DDFLN 4) was studied using a CABS – coarse-grained knowledge-based protein model. Our study demonstrates that CABS is capable of reproducing the unfolding free energy landscape of protein unfolding and highlights an important role of non-native interacti ons in the protein unfolding process. The obtained three peaks in the force-extension profile suggest a four-state picture of DDFLN 4 protein unfolding and correspond reasonably to the results of the all-at om simulation in explicit solvent.