Coarse-Grained Molecular Dynamics Simulations of Ca2+-Calmodulin

Calmodulin (CaM) is a primary Ca2+ signal transducer protein that undergoes multiple conformations upon Ca2+ binding, which allow it to bind and activate a myriad of target proteins. An appropriate force field to model the effect of Ca2+ on the dynamics of CaM is still lacking. Here, we present a coarse-grained approach using the Associative memory, Water mediated, Structure and Energy Model (AWSEM) force field to study the Ca2+-induced...