COOPERATIVITY OF WATER-SOLUTE INTERACTIONS AT A HYDROPHILIC SURFACE

Citation
A. Wallqvist et Dg. Covell, COOPERATIVITY OF WATER-SOLUTE INTERACTIONS AT A HYDROPHILIC SURFACE, Journal of physical chemistry, 99(15), 1995, pp. 5705-5712
Citations number
55
Categorie Soggetti
Chemistry Physical
ISSN journal
00223654
Volume
99
Issue
15
Year of publication
1995
Pages
5705 - 5712
Database
ISI
SICI code
0022-3654(1995)99:15<5705:COWIAA>2.0.ZU;2-D
Abstract
We have measured the reversible work required to assemble different se ts of weak model charges at a water/wall interface using molecular dyn amics methods and free energy perturbation techniques. It is found tha t water is a strong mediator of like-charge repulsive forces due to th e ability of water molecules to adopt low free energy configurations t hat maximize the water-ion interaction while minimizing the penalty of the concomitant water rearrangement. The cooperativity of this mechan ism is enhanced at smaller charge separations, but is not associated w ith any strong preferential hydration structure. The presence of solve nt-stabilized, like-charge-charge pairs embedded on a surfaces implies an additional mechanism by which water can stabilize biomolecular ass emblies.