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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...
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| Main Authors: | , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado: |
2008
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| Assuntos: | |
| Acceso en liña: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2598740/ https://ncbi.nlm.nih.gov/pubmed/20027201 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.jcp.2008.08.015 |
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