posted on 2007-09-11, 00:00authored byPascal Auffinger, Thomas E. Cheatham, Andrea C. Vaiana
Realistic all-atom simulation of biological systems requires accurate modeling of both
the biomolecules and their ionic environment. Recently, ion nucleation phenomena leading to
the rapid growth of KCl or NaCl clusters in the vicinity of biomolecular systems have been
reported. To better understand this phenomenon, molecular dynamics simulations of KCl aqueous
solutions at three (1.0, 0.25, and 0.10 M) concentrations were performed. Two popular water
models (TIP3P and SPC/E) and two Lennard-Jones parameter sets (AMBER and Dang) were
combined to produce a total of 80 ns of molecular dynamics trajectories. Results suggest that
the use of the Dang cation Lennard-Jones parameters instead of those adopted by the AMBER
force-field produces a more accurate description of the ionic solution. In the later case, formation
of salt aggregates is probably indicative of an artifact resulting from misbalanced force-field
parameters. Because similar results were obtained with two different water parameter sets, the
simulations exclude a water model dependency in the formation of anomalous ionic clusters.
Overall, the results strongly suggest that for accurate modeling of ions in biomolecular systems,
great care should be taken in choosing balanced ionic parameters even when using the most
popular force-fields. These results invite a reexamination of older data obtained using available
force-fields and a thorough check of the quality of current parameters sets by performing
simulations at finite (>0.25 M) instead of minimal salt conditions.