Calculation of coordinates from incomplete and incorrect distance data
type: Item
instance of: scholarly article
title: Calculation of coordinates from incomplete and incorrect distance data
zbMATH Open document ID: 0607.92008
DOI: 10.1007/BF00944917
author: J. Schlitter
published in: ZAMP. Zeitschrift für angewandte Mathematik und Physik
publication date: 1987-01-01T00:00:00Z
review text: A method has been developed to calculate cartesian coordinates from distances by means of a metric matrix. In contrast to usual methods it requires a minimum of four lines of the distance matrix, i.e. a fraction 8/N of all possible distances when applied to a three-dimensional structure. The factorization of the metric matrix is performed with a stable modified Gauss algorithm. The amount of storage and computing time depends linearly on the number of particles considered. Numerical results were obtained for a system of 58 atoms of a protein and compared with the results from other methods.
Mathematics Subject Classification ID: 92C05
Mathematics Subject Classification ID: 92-08
Mathematics Subject Classification ID: 65F25
zbMATH DE Number: 3982972
zbMATH Keywords: distance geometry
zbMATH Keywords: nuclear magnetic resonance
zbMATH Keywords: NMR
zbMATH Keywords: protein conformations
zbMATH Keywords: cartesian coordinates from distances
zbMATH Keywords: metric matrix
zbMATH Keywords: stable modified Gauss algorithm
MaRDI profile type: Publication
cites work: The theory and practice of distance geometry
cites work: Solution of the embedding problem and decomposition of symmetric matrices.
cites work: Q800251
description: scientific article; zbMATH DE number 3982972