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A rapid approximation to the solvent accessible surface areas of atoms
Open accessAbstract
An analytical expression for approximate atomic and molecular van der Waals and solvent accessible surface areas is described. The treatment is based on the probabilistic method of Wodak and Janin1 but with modifications which allow it to be applied to the calculation of atomic surface areas. The calculation is a pairwise function of atomic positions and radii and is therefore quite rapid. We compare the results of this method with exact areas, list the first and second derivatives of the function and provide a FORTRAN subroutine on disk which calculates the approximate atomic areas from atomic coordinates and connectivity. We also provide some standard test molecules on disk.
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Hermann, R. B. (1972) · The Journal of Physical Chemistry · doi:10.1021/j100663a023 · Cited by 700
Cited by
Fraczkiewicz, R., & Braun, W. (1998) · Journal of Computational Chemistry · doi:10.1002/(sici)1096-987x(199802)19:3<319::aid-jcc6>3.0.co;2-w · Cited by 1,120
rDock: A Fast, Versatile and Open Source Program for Docking Ligands to Proteins and Nucleic Acids
Ruiz-Carmona, S., Alvarez-Garcia, D., Foloppe, N., Garmendia-Doval, A. B., Juhos, S., Schmidtke, P., Barril, X., Hubbard, R. E., & Morley, S. D. (2014) · PLoS Computational Biology · doi:10.1371/journal.pcbi.1003571 · Cited by 639
A Comprehensive Analytical Treatment of Continuum Electrostatics
Schaefer, M., & Karplus, M. (1996) · The Journal of Physical Chemistry · doi:10.1021/jp9521621 · Cited by 561
Ali, S., Hassan, M., Islam, A., & Ahmad, F. (2014) · Current Protein & Peptide Science · doi:10.2174/1389203715666140327114232 · Cited by 447
Random Forest Models To Predict Aqueous Solubility
Palmer, D. S., O'Boyle, N. M., Glen, R. C., & Mitchell, J. B. O. (2007) · Journal of Chemical Information and Modeling · doi:10.1021/ci060164k · Cited by 364
Metadata
- Authors
- Hasel, W., Hendrickson, T. F., & Still, W. C.
- Venue
- Tetrahedron Computer Methodology
- Publisher
- Elsevier BV
- Published
- 1988
- Volume
- 1
- Issue
- 2
- Pages
- 103-116
- ISSN
- 0898-5529 (ISSN-L)
- OpenAlex
- W2040446474
- Cited by
- 305
- References
- 1
- FWCI
- 0.64
- Type
- journal article
- Language
- en
- Open access
- hybrid
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- Hasel, W., Hendrickson, T. F., & Still, W. C. (1988). A rapid approximation to the solvent accessible surface areas of atoms. Tetrahedron Computer Methodology. https://doi.org/10.1016/0898-5529(88)90015-2
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