Deriving interatomic distance bounds from chemical structure

摘要

Structural molecular biology is concerned with determining 3-dimensional representations of molecules. Various computational challenges arise in making such determinations. several of which have attracted some attention in the statistics and numerical optimization communities. One such problem is that of determining a 3-dimensional structure that is consistent with bounds on a molecule's interatomic distances; one source of such bounds is the molecule's chemical structure. Because realistic examples are not readily available to computational scientists hoping to test their algorithms, we provide a detailed description of how plausible bounds can be obained.