Fast rotational matching.
A computationally efficient method is presented - 'fast rotational matching' or FRM - that significantly accelerates the search of the three rotational degrees of freedom (DOF) in biomolecular matching problems. This method uses a suitable parametrization of the three-dimensional rotation group along with spherical harmonics, which allows efficient computation of the Fourier Transform of the rotational correlation function. Previous methods have used Fourier techniques only for two of the rotational DOFs, leaving the remaining angle to be determined by an exhaustive search. Here for the first time a formulation is presented that makes it possible to Fourier transform all three rotational DOFs, resulting in notable improvements in speed. Applications to the docking of atomic structures into electron-microscopy maps and the molecular-replacement problem in X-ray crystallography are considered.
Department of Molecular Biology, The Scripps Research Institute, 10550 North Torrey Pines Road, La Jolla, CA 92037, USA. jkovacs@scripps.edu
Julio A
JA
Kovacs
Willy
W
Wriggers
D018360:Crystallography, X-Ray / Q000379:methods* / Q000706:statistics & numerical data; D008958:Models, Molecular; D011506:Proteins / Q000737:chemistry; D012399:Rotation
D011506:Proteins