Figure 1.

Overview of DFPase reaction, calcium-binding sites and modeling of their dynamic behavior. (A). A scheme of the proposed general-base reaction mechanism. (B) A scheme of the proposed nucleophilic reaction mechanism. (C) DFPase structure. Coordinating residues are highlighted. Atoms involved in RMSD calculation are shown as spheres. (D). Stability of catalytic Ca²⁺ site. Individual states of interest are marked as lowercase letters to be referenced later on in text and figures. (E). Stability of structural Ca²⁺ site. Each violin plot represents RMSD over the last 10 ns of 5 replicas for each parameter combination. Explanation of system naming can be found in the Materials and Methods section.