Calculation of coordinates from incomplete and incorrect distance data
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.
scientific article; zbMATH DE number 3982972