Testing of the GROMOS Force-Field Parameter Set 54A8: Structural Properties of Electrolyte Solutions, Lipid Bilayers, and Proteins.

ABSTRACT: The GROMOS 54A8 force field [Reif et al. J. Chem. Theory Comput.2012, 8, 3705-3723] is the first of its kind to contain nonbonded parameters for charged amino acid side chains that are derived in a rigorously thermodynamic fashion, namely a calibration against single-ion hydration free energies. Considering charged moieties in solution, the most decisive signature of the GROMOS 54A8 force field in comparison to its predecessor 54A7 can probably be found in the thermodynamic equilibrium between salt-bridged ion pair formation and hydration. Possible shifts in this equilibrium might crucially affect the properties of electrolyte solutions or/and the stability of (bio)molecules. It is therefore important to investigate the consequences of the altered description of charged oligoatomic species

SUBMITTER: Reif MM 

PROVIDER: S-EPMC3572754 | biostudies-literature | 2013 Feb

REPOSITORIES: biostudies-literature