articleActa Crystallographica Section D Biological CrystallographySep 15, 2009HYBRID OA

electronic Ligand Builder and Optimization Workbench ( eLBOW ): a tool for ligand coordinate and restraint generation

NWNigel W. MoriartyRWRalf W. Grosse‐KunstlevePDPaul D. Adams

Lawrence Berkeley National Laboratory · University of California, Berkeley · +1 more institution

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Abstract

The electronic Ligand Builder and Optimization Workbench (eLBOW) is a program module of the PHENIX suite of computational crystallographic software. It is designed to be a flexible procedure that uses simple and fast quantum-chemical techniques to provide chemically accurate information for novel and known ligands alike. A variety of input formats and options allow the attainment of a number of diverse goals including geometry optimization and generation of restraints.

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Topics & keywords

Topics
Keywords
  • Workbench
  • Software
  • Ligand (biochemistry)
  • Suite
  • Computer science
  • Elbow
  • Variety (cybernetics)
  • Computational science
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