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

نویسندگان

  • Nigel W Moriarty
  • Ralf W Grosse-Kunstleve
  • Paul D Adams
چکیده

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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عنوان ژورنال:
  • Acta crystallographica. Section D, Biological crystallography

دوره 65 Pt 10  شماره 

صفحات  -

تاریخ انتشار 2009