HIERARCHIC INERTIAL PROJECTION: A FAST DISTANCE MATRIX EMBEDDING ALGORITHM

摘要

We have designed an improved method for solving the embedding problem, which consists in generating molecular conformations satisfying prescribed distance restraints. The problem was broken up into smaller subproblems by carrying out separate embeddings of subsets of the original point set. The relative orientation of the subsets were then determined by an additional embedding and the final coordinates of the full point set were obtained by rigid-body translations and rotations.