ARP/wARP's model-building algorithms. I. The main chain

Acta Crystallogr D Biol Crystallogr. 2002 Jun;58(Pt 6 Pt 2):968-75. doi: 10.1107/s0907444902005462. Epub 2002 May 29.

Abstract

Algorithms underlying the automatic model-building functionality of the ARP/wARP software suite are presented. Finding the most likely set of Calpha atoms from a given set of atoms is formulated as a constrained integer programming problem. The objective function is a density-weighted score for the match between observed and expected chain conformation. Graph-search algorithms are presented that find solutions to this problem in an efficient manner.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Algorithms
  • Automation
  • Protein Conformation
  • Proteins / chemistry*
  • Software*

Substances

  • Proteins