Before revision:  In this work, we extracted a wide variation of Ca2+ binding loop conformations from Ca2+ binding protein calmodulin (CaM) that adopt the most populated ternary structure types from the MD simulations, followed by ab initio quantum mechanical (QM) calculations on the 12 amino acids from entire loop that coordinate the Ca2+ in aqueous solution.
After revision:  In this work, we extracted a wide variation of Ca2+ binding loop conformations of the Ca2+ binding protein calmodulin (CaM) that adopt the most populated ternary structure types from the MD simulations, followed by ab initio quantum mechanical (QM) calculations on the 12 amino acids from entire loop that coordinate the Ca2+ in aqueous solution.