We present a combination of force field and ab initio molecular dynamics simulations together with neutron scattering experiments with isotopic substitution that aim at characterizing ion hydration and pairing in aqueous calcium chloride and formate/acetate solutions. Benchmarking against neutron scattering data on concentrated solutions together with ion pairing free energy profiles from ab initio molecular dynamics allows us to develop an accurate calcium force field which accounts in a mean-field way for electronic polarization effects via charge rescaling. This refined calcium parameterization is directly usable for standard molecular dynamics simulations of processes involving this key biological signaling ion.

Institut für Mathematik Freie Universität Berlin Arnimallee 6 D 14195 Berlin Germany

Institut Laue Langevin 71 Avenue des Martyrs CS 20156 38042 Grenoble Cedex 9 France

Institute of Organic Chemistry and Biochemistry Czech Academy of Sciences Flemingovo nám 542 2 160 00 Prague Czech Republic

J Heyrovský Institute of Physical Chemistry Czech Academy of Sciences v v i Dolejškova 2155 3 182 23 Prague 8 Czech Republic

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