SHAPE-ANALYSIS OF MACROMOLECULAR ELECTRON-DENSITIES

Macromolecular shape analysis, an important aspect of the interpretati on and prediction of biochemical behavior, pharmaceutical drug action, and the properties of advanced materials, is a task of a high level o f complexity, where both global shape features and detailed, local sha pe features are relevant. The methods developed for the study of shape s of small molecules, in terms of molecular isodensity contours (MIDCO s), are not ideally suited for large molecular systems. In particular, the shape analysis of ab initio quality macromolecular electron densi ties, obtained by the MEDLA (molecular electron density lego assembler ) method, requires a new approach. In this contribution, the adaptatio n of the earlier shape group approach to the electron densities of lar ge molecules, and two new techniques, the shape globe folding map and the self-avoiding MIDCO methods, will be described.