An evaluation of spherical designs for molecular-like surfaces.
The use of spherical harmonics in the molecular sciences is widespread. They have been employed with success in, for instance, the crystallographic fast rotation function, small-angle scattering particle reconstruction, molecular surface visualisation, protein-protein docking, active site analysis and protein function prediction. The calculation of spherical harmonic expansion coefficients requires integration over the full sphere and can be a computationally cumbersome and also numerically sensitive (with respect to the integration weights) procedure. It is shown here how the use of spherical t-designs and pre-computed near-equal weight integration layouts can significantly reduce the computational effort in the determination of spherical harmonic expansion coefficients for molecular surfaces, thus giving rise to a robust and highly efficient algorithm for the construction of molecular-like objects.
Morris
Richard J
RJ
John Innes Centre, Norwich Research Park, Colney, NR4 7UH Norwich, UK. Richard.Morris@bbsrc.ac.uk
D002480:Cellulase / Q000737:chemistry*; D005069:Evaluation Studies as Topic; D016018:Least-Squares Analysis; D008024:Ligands; D009010:Monte Carlo Method; D009243:NAD / Q000737:chemistry*; D011487:Protein Conformation; D011506:Proteins / Q000737:chemistry*; D012997:Solvents / Q000737:chemistry
D008024:Ligands; D011506:Proteins; D012997:Solvents; D009243:NAD; D002480:Cellulase