A new FFT-based algorithm to compute Born radii in the generalized Born theory of biomolecule solvation
In this paper, a new method for calculating effective atomic radii within the generalized Born (GB) model of implicit solvation is proposed, for use in computer simulations of bio-molecules. First, a new formulation for the GB radii is developed, in which smooth kernels are used to eliminate the div...
| Veröffentlicht in: | Journal of computational physics. - 1986. - 227(2008), 24 vom: 20. Dez., Seite 10162-10177 |
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| Format: | Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2008
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| Zugriff auf das übergeordnete Werk: | Journal of computational physics |
| Schlagworte: | Journal Article |