Binding of Phosphate Species to Ca²⁺ and Mg²⁺ in Aqueous Solution.

ABSTRACT: Phosphate derivatives and their interaction with metal cations are involved in many important biological phenomena, so an accurate characterization of the phosphate-metal interaction is necessary to properly understand the role of phosphate-metal contacts in mediating biological function. Herein, we improved the standard 12-6 Lennard-Jones (LJ) potential via the usage of the 12-6-4 LJ model, which incorporates ion-induced dipole interactions. Via parameter scanning, we fine-tuned the 12-6-4 LJ polarizability values to obtain accurate absolute binding free energies for the phosphate anions H₂PO₄^-, HPO₄^2-, PO₄^3- coordinating with Ca²⁺ and Mg²⁺. First, we modified the phosphate 12-6-4 LJ paramet

SUBMITTER: Koca Fındık B 

PROVIDER: S-EPMC11137831 | biostudies-literature | 2024 May

REPOSITORIES: biostudies-literature