title: electronic Ligand Builder and Optimization Workbench (eLBOW): a tool for ligand coordinate and restraint generation.
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.
authors.affiliation: Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA. nwmoriarty@lbl.gov
authors.forename: Nigel W
authors.initials: NW
authors.lastname: Moriarty
authors.forename: Ralf W
authors.initials: RW
authors.lastname: Grosse-Kunstleve
authors.forename: Paul D
authors.initials: PD
authors.lastname: Adams
mesh_terms: D003198:Computer Simulation; D018360:Crystallography, X-Ray / Q000379:methods*; D030562:Databases, Protein; D008024:Ligands; D011485:Protein Binding; D011506:Proteins / Q000378:metabolism; D012984:Software
chemical_list: D008024:Ligands; D011506:Proteins