Calcium-induced changes in calmodulin structural dynamics and thermodynamics

Calmodulin in complex with the first IQ motif of myosin-5a functions as an intact calcium sensor

“…The blank injections of the IQ1 into the corresponding buffer were used to account for the heat of mixing and dilutions. The values were analyzed using standard ITC software with an equation as described previously (37,38).…”

Increasing the sampling efficiency of protein conformational transition using velocity-scaling optimized hybrid explicit/implicit solvent REMD simulation

“…1). 22,23 Multiple experiments 11,24 and theoretical simulations 25,26 have demonstrated that the NTD and CTD domains of calmodulin have remarkable structural flexibility, making them popular in molecular simulation studies. For instance, Caves et al simulated the NTD and CTD of calmodulin separately and addressed the distinct characters of the two domains by using a normal-mode analysis of the conformational space sampled by 10-ns conventional MD.…”

Structural dynamic and thermodynamic analysis of calcineurin B subunit induced by calcium/magnesium binding

“…As both an activator of CN and a prototypic EF-hand calciumbinding protein, CaM was studied in our previous work, which suggests that CaM activation by Ca 2+ binding involves significant conformational changes and exposure of hydrophobic patches [33,34]. Evidence suggested that the binding of Mg 2+ to CaM did not induce the changes in secondary structure or the exposure of hydrophobic surfaces, which involved in typical Ca 2+ -dependent target interactions [35].…”

“…Although the structural differences between CNB and Ca 2+ -loaded CNB (CNB-Ca 2+ ) are not as drastic as those seen with CaM [33], they still influence CNB binding to CNA and the resultant stimulation of activity [36]. The GdnHCl-induced unfolding of CNB was examined by monitoring the changes in ellipticity at 222 nm using Far-UV CD at various concentrations of GdnHCl (Fig.…”