Article ID: | iaor201111206 |
Volume: | 39 |
Issue: | 6 |
Start Page Number: | 461 |
End Page Number: | 465 |
Publication Date: | Nov 2011 |
Journal: | Operations Research Letters |
Authors: | Maculan Nelson, Xavier Adilson Elias, Lavor Carlile, Souza Michael |
Keywords: | geometry, penalty functions, smoothing, proteins |
This work considers the problem of estimating the relative positions of all atoms of a protein, given a subset of all the pair-wise distances between the atoms. This problem is NP-hard, and the usual formulations are nonsmoothed and nonconvex, having a high number of local minima. Our contribution is an efficient method that combines the hyperbolic smoothing and the penalty techniques that are useful in obtaining differentiability and reducing the number of local minima.