Shape: automatic conformation prediction of carbohydrates using a genetic algorithm.

ABSTRACT:

Background

Detailed experimental three dimensional structures of carbohydrates are often difficult to acquire. Molecular modelling and computational conformation prediction are therefore commonly used tools for three dimensional structure studies. Modelling procedures generally require significant training and computing resources, which is often impractical for most experimental chemists and biologists. Shape has been developed to improve the availability of modelling in this field.

Results

The Shape software package has been developed for simplicity of use and conformation prediction performance. A trivial user interface coupled to an efficient genetic algorithm conformation search makes it a powerful tool for automated modelling. Carbohydrates up to a few hundred atoms in

SUBMITTER: Rosen J 

PROVIDER: S-EPMC2820494 | biostudies-literature | 2009 Sep

REPOSITORIES: biostudies-literature