Perpustakaan Digital ITB

ABSTRACT: Calmodulin (CaM) has two unique conformations in the presence and absence of Cal- ions. Previous single molecule force spectroscopy was able to distinguish the force-extension profiles for the two CaM forms when a single molecule of each conformer was stretched from its end by using the atomic force microscope (AFM). In the present study, we modeled such forced-unfolding work on both CaM forms by steered molecular dynamics (SMD) approach in orderto interpretthe experimentally observed force-extension profiles and gain the atomic-level view of the underlying process, which is not accessible by the experiment. SMD simulations were performed, in the current work, with pulling speed of 1 A/ps on both CaM forms. Resulting F-E curve data exhibited characteristic profiles that similar to those obtained from the experiment and hence enabled us to elucidate the molecular events related to such profiles.