A new FFT-based algorithm to compute Bor
β
Wei Cai; Zhenli Xu; Andrij Baumketner
π
Article
π
2008
π
Elsevier Science
π
English
β 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