Pascal, Tod A. and Lin, Shiang-Tai and Goddard, William A., III and Jung, Yousung (2012) Stability of Positively Charged Solutes in Water: A Transition from Hydrophobic to Hydrophilic. Journal of Physical Chemistry Letters, 3 (3). pp. 294-298. ISSN 1948-7185 http://resolver.caltech.edu/CaltechAUTHORS:20120302-121800764
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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.|
|Subject Keywords:||molecular dynamics; free-energy simulations; interfacial effects; electrostatics; surface tension|
|Official Citation:||Stability of Positively Charged Solutes in Water: A Transition from Hydrophobic to Hydrophilic Tod A Pascal, Shiang-Tai Lin, William Goddard III, and Yousung Jung The Journal of Physical Chemistry Letters 2012 3 (3), 294-298|
|Usage Policy:||No commercial reproduction, distribution, display or performance rights in this work are provided.|
|Deposited By:||Jason Perez|
|Deposited On:||02 Mar 2012 21:19|
|Last Modified:||26 Dec 2012 14:54|
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