Toward a Separate Reproduction of the Contributions to the Hartree−Fock and DFT Intermolecular Interaction Energies by Polarizable Molecular Mechanics with the SIBFA Potential †

Conformation-dependent intermolecular in

Conformation-dependent intermolecular interaction energies of the triphosphate anion with divalent metal cations. Application to the ATP-binding site of a binuclear bacterial enzyme. A parallel quantum chemical and polarizable molecular mechanics investigation

✍ Nohad Gresh; Gen-Bin Shi 📂 Article 📅 2003 🏛 John Wiley and Sons 🌐 English ⚖ 356 KB 👁 1 views

## Abstract We have explored the conformation‐dependent interaction energy of the triphosphate moiety, a key constituent of ATP and GTP, with a closed‐shell divalent cation, Zn^2+^, used as a probe. This was done using the SIBFA polarizable molecular mechanics procedure. We have resorted to a previ