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Published February 2, 2012 | Supplemental Material
Journal Article Open

Stability of Positively Charged Solutes in Water: A Transition from Hydrophobic to Hydrophilic

Abstract

To improve the description of solvation thermodynamics of biomolecules, we report here the dependence of solvation on the curvature and surface charge of positively charged solutes in water based on extensive molecular dynamics simulations analyzed using the two-phase thermodynamic method. At a surface charge of +0.4e, the compensating forces of favorable electrostatic stabilization and entropic destabilization cancel almost exactly, representing a molecular crossover point from hydrophobic to hydrophilic behavior, independent of curvature. These results suggest that one should include charge-dependent entropic corrections to continuum models aimed at predicting the solvation free energies of large biomolecules.

Additional Information

© 2012 American Chemical Society. Received: December 7, 2011; Accepted: January 6, 2012; Published: January 7, 2012. This work was supported by the National Research Foundation of Korea (WCU R31-2008-000-10055-0, 2010-0029034) with partial support by grant NSC 100-2221-E-002-175 from the National Science Council of Taiwan. The authors acknowledge the generous allocation of supercomputing time from the KISTI supercomputing center at KAIST.

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