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Perspective on Free-Energy Perturbation Calculations for Chemical Equilibria
Open accessAbstract
An overview is provided on the computation of free energy changes in solution using perturbation theory, overlap sampling, and related approximate methods. As a specific application, extensive results are provided for free energies of hydration of substituted benzenes using the OPLS-AA force field in explicit TIP4P water. For a similar amount of computer time, the double-wide sampling and overlap sampling methods yield very similar results in the free-energy perturbation calculations. With standard protocols, the average statistical uncertainty in computed differences in free energies of hydration is 0.1 - 0.2 kcal/mol. Application of the power-series expansion in the Peierls equation was also tested. Use of the first-order term is generally reliable, while inclusion of the slowly-convergent, second-order fluctuation term causes deterioration in the results for strongly hydrogen-bonded solutes.
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Cited by
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Metadata
- Authors
- Jorgensen, W. L., & Thomas, L. L.
- Venue
- Journal of Chemical Theory and Computation
- Publisher
- American Chemical Society (ACS)
- Published
- 2008-05-09
- Volume
- 4
- Issue
- 6
- Pages
- 869-876
- ISSN
- 1549-9618 (ISSN-L)
- 1549-9626
- OpenAlex
- W2028841370
- Cited by
- 369
- References
- 0
- FWCI
- 7.93
- Type
- journal article
- Language
- en
- Open access
- green
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