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An assessment of the accuracy of the RRIGS hydration potential: Comparison to solutions of the Poisson-Boltzmann equation

✍ Scribed by Augspurger, Joseph D.; Scheraga, Harold A.

Publisher
John Wiley and Sons
Year
1997
Tongue
English
Weight
173 KB
Volume
18
Category
Article
ISSN
0192-8651

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✦ Synopsis

RRIGS HYDRATION POTENTIAL

conformations than for the near-native BPTI conformations. For charged forms, the correlation is much poorer. These results serve as evidence that solventexposure models of hydration, which leave out cooperative effects between different groups, may be appropriate for modeling neutral or slightly charged species, because these cooperative effects are likely to be small. However, for highly charged species where cooperative effects are surely large, such an approach will be less accurate.

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