First-Shell Solvation of Ion Pairs: Correction of Systematic Errors in Implicit Solvent Models
| Autor: | Richard A. Friesner, Matthew P. Jacobson, Chaya S. Rapp, Julia Josovitz, Zhiyun Yu |
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| Rok vydání: | 2004 |
| Předmět: |
Quantitative Biology::Biomolecules
Chemistry Implicit solvation Solvation Perturbation (astronomy) Thermodynamics Poisson–Boltzmann equation Surfaces Coatings and Films Solvent Solvent models Computational chemistry Materials Chemistry Side chain Protein folding Physics::Chemical Physics Physical and Theoretical Chemistry |
| Zdroj: | The Journal of Physical Chemistry B. 108:6643-6654 |
| ISSN: | 1520-5207 1520-6106 |
| DOI: | 10.1021/jp037821l |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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