Partial metrization

Kuszewski, Nilges, M., Brunger, A. T. Sampling and efficiency of metric matrix distance geometry a novel partial metrization algorithm./. Biomol. NMR 1992, 2, 33 55. 

J. Kuszewski, M. Nilges, and A. T. Briinger, ]. Biomol. NMR, in press. Sampling and Efficiency of Metric Matrix Distance Geometry A Novel Partial Metrization Algorithm. 

Figure 10 Distribution of distances between first and ninth carbons for multiple conformations produced by distance geometry (a) heptadecane with no metrization, (b) heptadecane with partial metrization, (c) cycloheptadecane with no metrization, (d) cycloheptadecane with partial metrization, (e) conformations from (c) after energy minimization and removal of duplicates, and (f) conformations from (d) after energy minimization and removal of duplicates.

Efficiency of Metric Matrix Distance Geometry—A Novel Partial Metrization Algorithm. 

Metrization is a very computer-intensive operation. Computer time can be saved by using a partially random sequence [43] and tenninating the process after 4N distances [51] (a tliree-dimensional object is completely specified by 4N — 10 distances). 

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