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New Born Radii Deriving Method for Generalized Born Model.

โœ Scribed by Wei Zhang; Tingjun Hou; Xiaojie Xu

Book ID
101973332
Publisher
John Wiley and Sons
Year
2005
Weight
8 KB
Volume
36
Category
Article
ISSN
0931-7597

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A new FFT-based algorithm to compute Born radii in the generalized Born theory of biomolecule solvation
โœ Wei Cai; Zhenli Xu; Andrij Baumketner ๐Ÿ“‚ Article ๐Ÿ“… 2008 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 517 KB

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 biomolecules. First, a new formulation for the GB radii is developed, in which smooth kernels are used to eliminate the dive