Open Accesselectronic Ligand Builder and Optimization Workbench ( eLBOW ): a tool for ligand coordinate and restraint generation
Author(s) -
Moriarty Nigel W.,
GrosseKunstleve Ralf W.,
Adams Paul D.
Publication year - 2009
Publication title -
acta crystallographica section d
Language(s) - English
Resource type - Journals
ISSN - 1399-0047
DOI - 10.1107/s0907444909029436
Subject(s) - workbench , software , ligand (biochemistry) , suite , computer science , elbow , variety (cybernetics) , computational science , simple (philosophy) , programming language , chemistry , artificial intelligence , anatomy , biology , biochemistry , receptor , archaeology , visualization , history , philosophy , epistemology
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.