Solvent reaction field potential inside an uncharged globular protein: a bridge between implicit and explicit solvent models?

ABSTRACT: The solvent reaction field potential of an uncharged protein immersed in simple point charge/extended explicit solvent was computed over a series of molecular dynamics trajectories, in total 1560 ns of simulation time. A finite, positive potential of 13-24 kbTec(-1) (where T=300 K), dependent on the geometry of the solvent-accessible surface, was observed inside the biomolecule. The primary contribution to this potential arose from a layer of positive charge density 1.0 A from the solute surface, on average 0.008 ec/A3, which we found to be the product of a highly ordered first solvation shell. Significant second solvation shell effects, including additional layers of charge density and a slight decrease in the short-range solvent-solvent interaction strength, were also observed. The impac

SUBMITTER: Cerutti DS 

PROVIDER: S-EPMC2556216 | biostudies-literature | 2007 Oct

REPOSITORIES: biostudies-literature