title: Rapid atomic density methods for molecular shape characterization.
abstract: Two methods for rapid characterization of molecular shape are presented. Both techniques are based on the density of atoms near the molecular surface. The Fast Atomic Density Evaluation (FADE) algorithm uses fast Fourier transforms to quickly estimate densities. The Pairwise Atomic Density Reverse Engineering (PADRE) method derives modified density measures from the relationship between atomic density and total potentials. While many shape-characterization techniques define shape relative to a surface, the descriptors returned by FADE and PADRE can measure local geometry from points within the three-dimensional space surrounding a molecule. The methods can be used to find crevices and protrusions near the surface of a molecule and to test shape complementarity at the interface between docking molecules.
authors.affiliation: San Diego Supercomputer Center, University of California, San Diego, 9500 Gilman Dr., La Jolla, CA, USA. mitchell@sdsc.edu
authors.forename: J C
authors.initials: JC
authors.lastname: Mitchell
authors.forename: R
authors.initials: R
authors.lastname: Kerr
authors.forename: L F
authors.initials: LF
authors.lastname: Ten Eyck
mesh_terms: D000465:Algorithms; D001665:Binding Sites; D003198:Computer Simulation; D005583:Fourier Analysis; D008958:Models, Molecular; D011485:Protein Binding; D011487:Protein Conformation; D011506:Proteins / Q000737:chemistry*
chemical_list: D011506:Proteins