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Article

First-Shell Solvation of Ion Pairs: Correction of Systematic Errors in Implicit Solvent Models^†

Supporting Info

Zhiyun Yu,^‡ Matthew P. Jacobson,^§ Julia Josovitz, Chaya S. Rapp, and Richard A. Friesner*^‡

Department of Chemistry and Center for Biomolecular Simulation, Columbia University, New York, New York 10027, Department of Pharmaceutical Chemistry, University of California, San Francisco, California 94143, and Department of Chemistry, Stern College for Women, Yeshiva University, New York, New York 10016

J. Phys. Chem. B, 2004, 108 (21), pp 6643–6654

DOI: 10.1021/jp037821l

Publication Date (Web): May 5, 2004

†

Part of the special issue “Hans C. Andersen Festschrift”.

‡

Columbia University.

University of California, San Francisco.

Yeshiva University.

In papers with more than one author, the asterisk indicates the name of the author to whom inquiries about the paper should be addressed.

Abstract

Salt bridges play an important role in protein stability, protein−protein interactions, and protein folding. The electrostatic solvation free energies of the analogues of charged amino acid side chains were calculated using both explicit solvent free energy perturbation methods and implicit solvation models such as Poisson Boltzmann and surface-generalized Born model. A systematic difference between explicit and implicit solvent results was observed, which we attribute to a specific first-shell solvation effect, which we refer to as bridging waters. We present a method for including a single explicit bridging water between the pairs that improves the implicit solvation models significantly.

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