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

Nigel W Moriarty1, Ralf W Grosse-Kunstleve, Paul D Adams

  • 1Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA. nwmoriarty@lbl.gov

Acta Crystallographica. Section D, Biological Crystallography
|September 23, 2009
PubMed
Summary

The electronic Ligand Builder and Optimization Workbench (eLBOW) provides chemically accurate data for ligands using fast quantum-chemical methods. This computational tool aids in geometry optimization and restraint generation for crystallographic software.

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