Competition of hydrophobic and Coulombic interactions between nano-sized solutes

Details Competition of hydrophobic and Coulombic interactions between nano-sized solutes Competition of hydrophobic and Coulombic interactions between nano-sized solutes

2004-05-13

arxiv.org/abs/cond-mat/0405292v1

Physics

Condensed Matter

Soft Condensed Matter

20 pages, 25 figures

Scientific paper

10.1063/1.1783274

The solvation of charged, nanometer-sized spherical solutes in water, and the effective, solvent-induced force between two such solutes are investigated by constant temperature and pressure Molecular Dynamics simulations of model solutes carrying various charge patterns. The results for neutral solutes agree well with earlier findings, and with predictions of simple macroscopic considerations: substantial hydrophobic attraction may be traced back to strong depletion (``drying'') of the solvent between the solutes. This hydrophobic attraction is strongly reduced when the solutes are uniformly charged, and the total force becomes repulsive at sufficiently high charge; there is a significant asymmetry between anionic and cationic solute pairs, the latter experiencing a lesser hydrophobic attraction. The situation becomes more complex when the solutes carry discrete (rather than uniform) charge patterns. Due to antagonistic effects of the resulting hydrophilic and hydrophobic ``patches'' on the solvent molecules, water is once more significantly depleted around the solutes, and the effective interaction reverts to being mainly attractive, despite the direct electrostatic repulsion between solutes. Examination of a highly coarse-grained configurational probability density shows that the relative orientation of the two solutes is very different in explicit solvent, compared to the prediction of the crude implicit solvent representation. The present study strongly suggests that a realistic modeling of the charge distribution on the surface of globular proteins, as well as the molecular treatment of water are essential prerequisites for any reliable study of protein aggregation.

Affiliated with

Also associated with

No associations

Rating

Competition of hydrophobic and Coulombic interactions between nano-sized solutes does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Competition of hydrophobic and Coulombic interactions between nano-sized solutes, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Competition of hydrophobic and Coulombic interactions between nano-sized solutes will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-618314