The EW3DC methodology was used to calculate long-range electrostatics to a system with biologically relevant membrane geometry. An all-atom simulation of a concentration gradient in such a geometry was performed. It was shown that the geometric and electrostatic asymmetry of the water molecule is the fundamental basis for the macroscopic asymmetry between the two sides of a membranelike system.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry