g_contacts: Fast Contacts Search in Biomolecular Ensemble Data

Abstract Short-range interatomic interactions govern many bio-molecular processes. Therefore, identifying close interaction partners in ensemble data is an essential task in structural biology and computational biophysics. A contact search can be cast as a typical range search problem for which efficient algorithms have been developed. However, none of those has yet been adapted to the context of macromolecular ensembles, particularly in a molecular dynamics (MD) framework. Here a set-decomposition... Title of program: g_contacts Catalogue Id: AEQA_v1_0 Nature of problem Finding atoms or residues that are closer to one another than a given cut-off. Versions of this program held in the CPC repository in Mendeley Data AEQA_v1_0; g_contacts; 10.1016/j.cpc.2013.07.018 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)