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Acta Crystallogr D Biol Crystallogr. 2009 Oct;65(Pt 10):1074-80. doi: 10.1107/S0907444909029436. Epub 2009 Sep 16.

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

Author information

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

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.

PMID:
19770504
PMCID:
PMC2748967
DOI:
10.1107/S0907444909029436
[Indexed for MEDLINE]
Free PMC Article

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