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Improving the Prediction of Absolute Solvation Free Energies Using the Next Generation OPLS Force Field
Abstract
Explicit solvent molecular dynamics free energy perturbation simulations were performed to predict absolute solvation free energies of 239 diverse small molecules. We use OPLS2.0, the next generation OPLS force field, and compare the results with popular small molecule force fields-OPLS_2005, GAFF, and CHARMm-MSI. OPLS2.0 produces the best correlation with experimental data (R(2) = 0.95, slope = 0.96) and the lowest average unsigned errors (0.7 kcal/mol). Important classes of compounds that performed suboptimally with OPLS_2005 show significant improvements.
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Cited by
Wang, L., Wu, Y., Deng, Y., Kim, B., Pierce, L., Krilov, G., Lupyan, D., Robinson, S., Dahlgren, M. K., Greenwood, J., et al. (2015) · Journal of the American Chemical Society · doi:10.1021/ja512751q · Cited by 1,313
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Metadata
- Authors
- Shivakumar, D., Harder, E., Damm, W., Friesner, R. A., & Sherman, W.
- Venue
- Journal of Chemical Theory and Computation
- Publisher
- American Chemical Society (ACS)
- Published
- 2012-07-09
- Volume
- 8
- Issue
- 8
- Pages
- 2553-2558
- ISSN
- 1549-9618 (ISSN-L)
- 1549-9626
- OpenAlex
- W2032044839
- Cited by
- 364
- References
- 0
- FWCI
- 6.15
- Type
- journal article
- Language
- en
- Open access
- closed
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- Shivakumar, D., Harder, E., Damm, W., Friesner, R. A., & Sherman, W. (2012). Improving the Prediction of Absolute Solvation Free Energies Using the Next Generation OPLS Force Field. Journal of Chemical Theory and Computation. https://doi.org/10.1021/ct300203w
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