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...
| Publié dans: | Journal of computational physics. - 1986. - 227(2008), 24 vom: 20. Dez., Seite 10162-10177 |
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| Auteur principal: | |
| Autres auteurs: | , |
| Format: | Article |
| Langue: | English |
| Publié: |
2008
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| Accès à la collection: | Journal of computational physics |
| Sujets: | Journal Article |