Modeling shape and topology of low-resolution density maps of biological macromolecules.
In the present work we develop an efficient way of representing the geometry and topology of volumetric datasets of biological structures from medium to low resolution, aiming at storing and querying them in a database framework. We make use of a new vector quantization algorithm to select the points within the macromolecule that best approximate the probability density function of the original volume data. Connectivity among points is obtained with the use of the alpha shapes theory. This novel data representation has a number of interesting characteristics, such as 1) it allows us to automatically segment and quantify a number of important structural features from low-resolution maps, such as cavities and channels, opening the possibility of querying large collections of maps on the basis of these quantitative structural features; 2) it provides a compact representation in terms of size; 3) it contains a subset of three-dimensional points that optimally quantify the densities of medium resolution data; and 4) a general model of the geometry and topology of the macromolecule (as opposite to a spatially unrelated bunch of voxels) is easily obtained by the use of the alpha shapes theory.
De-Alarcón
Pedro A
PA
Biocomputing Unit, Centro Nacional de Biotecnologia (CSIC), Campus UAM, Cantoblanco, 28049 Madrid, Spain.
Pascual-Montano
Alberto
A
Gupta
Amarnath
A
Carazo
Jose M
JM
D000465:Algorithms; D020285:Cryoelectron Microscopy; D019992:Databases as Topic; D007091:Image Processing, Computer-Assisted; D046911:Macromolecular Substances; D008958:Models, Molecular; D011487:Protein Conformation; D017433:Protein Structure, Secondary; D013223:Statistics as Topic
D046911:Macromolecular Substances