<i>electronic Ligand Builder and Optimization Workbench</i>(<i>eLBOW</i>): a tool for ligand coordinate and restraint generation
Nigel W. Moriarty(Lawrence Berkeley National Laboratory), Ralf W. Grosse‐Kunstleve(Lawrence Berkeley National Laboratory), Paul D. Adams(Lawrence Berkeley National Laboratory)
Acta Crystallographica Section D Biological Crystallography
September 15, 2009
Cited by 1,417Open Access
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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