Accelerating protein docking in ZDOCK using an advanced 3D convolution library.

ABSTRACT: Computational prediction of the 3D structures of molecular interactions is a challenging area, often requiring significant computational resources to produce structural predictions with atomic-level accuracy. This can be particularly burdensome when modeling large sets of interactions, macromolecular assemblies, or interactions between flexible proteins. We previously developed a protein docking program, ZDOCK, which uses a fast Fourier transform to perform a 3D search of the spatial degrees of freedom between two molecules. By utilizing a pairwise statistical potential in the ZDOCK scoring function, there were notable gains in docking accuracy over previous versions, but this improvement in accuracy came at a substantial computational cost. In this study, we incorporated a recently develo

SUBMITTER: Pierce BG 

PROVIDER: S-EPMC3176283 | biostudies-literature | 2011

REPOSITORIES: biostudies-literature