0x80072ee7 Windows 7

Indeed, the reliability of water models is a major issue when dealing with crystal nucleation from solution. We have already mentioned the case of NaCl, but perhaps the most prominent scenario in this context is that of biomineralization, where the water model has to capture the complex interaction with the mineral under investigation. In their recent review, Demichelis et al.11 argued that an accurate description of the solubility of the mineral, a quantity often neglected in the first parameterizations of force fields for simulations of biomineralization, is paramount to obtain robust results. The additional layer of complexity in that field is the scarcity of experimental data, particularly in terms of clustering and speciation (under conditions accessible by both experiments and simulations) available for the computational scientists to build their force field upon. Electronic structure calculations have been used to fill that gap, which, in turn, highlighted the absolute need for polarizable force fields when dealing with the crystal nucleation of biominerals.11 Unfortunately, the additional computational expense of such models makes quantitative calculation of J intractable at this time.