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Free energy profile of calcium ion coordination to the carboxyl group in acetyl and N-methyl capped aspartate solvated with TIP3P water. Results are presented for periodic boundary conditions (PBC) and a water droplet. The peptide and Ca2+ ion are treated with the AMBER ff99SB force field in the MM simulations and quantum mechanically in the QM/MM simulations. PM6/a and PM6/b use different semiempirical QM/MM interaction potentials.
