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Generalized Born Model Based on a Surface Integral Formulation
Abstract
We have derived a surface-area-based version of the generalized Born model (S-GB) as a well-defined approximation to the boundary element formulation of the Poisson−Boltzmann (PB) equation. The relationship of the surface area methodology to the volume-integration-based approach of Still and co-workers is elucidated. On the basis of insights obtained from these results, we then develop empirical correction schemes which yield significant improvements in accuracy, as compared to the uncorrected GB model, in reproducing accurate solutions of the Poisson−Boltzmann equation. A large suite of energetic comparisons of GB, corrected S-GB, and PB for multiple conformations of peptides and proteins is presented.
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Citations
Cited by
Onufriev, A., Bashford, D., & Case, D. A. (2004) · Proteins: Structure, Function, and Bioinformatics · doi:10.1002/prot.20033 · Cited by 2,507
Zhou, H., & Zhou, Y. (2002) · Protein Science · doi:10.1110/ps.0217002 · Cited by 902
Role of the Active-Site Solvent in the Thermodynamics of Factor Xa Ligand Binding
Abel, R., Young, T., Farid, R., Berne, B. J., & Friesner, R. A. (2008) · Journal of the American Chemical Society · doi:10.1021/ja0771033 · Cited by 668
Self-citationHuang, S.-Y., Grinter, S. Z., & Zou, X. (2010) · Physical Chemistry Chemical Physics · doi:10.1039/c0cp00151a · Cited by 508
Novel generalized Born methods
Lee, M. S., Salsbury, F. R., & Brooks, C. L. (2002) · The Journal of Chemical Physics · doi:10.1063/1.1480013 · Cited by 441
Metadata
- Authors
- Ghosh, A., Rapp, C. S., & Friesner, R. A.
- Venue
- The Journal of Physical Chemistry B
- Publisher
- American Chemical Society (ACS)
- Published
- 1998-12-01
- Volume
- 102
- Issue
- 52
- Pages
- 10983-10990
- ISSN
- 1520-5207 (ISSN-L)
- 1520-6106
- OpenAlex
- W2061259478
- Cited by
- 383
- References
- 0
- FWCI
- 1.80
- Type
- journal article
- Language
- en
- Open access
- closed
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- Ghosh, A., Rapp, C. S., & Friesner, R. A. (1998). Generalized Born Model Based on a Surface Integral Formulation. The Journal of Physical Chemistry B. https://doi.org/10.1021/jp982533o
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