electronic Ligand Builder and Optimization Workbench(eLBOW): a tool for ligand coordinate and restraint generation
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Open Access
- 16 September 2009
- journal article
- research article
- Published by International Union of Crystallography (IUCr) in Acta Crystallographica Section D-Biological Crystallography
- Vol. 65 (10), 1074-1080
- https://doi.org/10.1107/s0907444909029436
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.Keywords
This publication has 10 references indexed in Scilit:
- Automated ligand placement and refinement with a combined force field and shape potentialActa Crystallographica Section D-Biological Crystallography, 2006
- RM1: A reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and IJournal of Computational Chemistry, 2006
- A robust bulk-solvent correction and anisotropic scaling procedureActa Crystallographica Section D-Biological Crystallography, 2005
- PRODRG: a tool for high-throughput crystallography of protein–ligand complexesActa Crystallographica Section D-Biological Crystallography, 2004
- MOLPROBITY: structure validation and all-atom contact analysis for nucleic acids and their complexesNucleic Acids Research, 2004
- Optimization of parameters for semiempirical methods IV: extension of MNDO, AM1, and PM3 to more main group elementsJournal of Molecular Modeling, 2004
- Pound-Wise but Penny-FoolishStructure, 2003
- Application and Limitations of X‐ray Crystallographic Data in Structure‐Based Ligand and Drug DesignAngewandte Chemie-International Edition, 2003
- Structure validation by Cα geometry: ϕ,ψ and Cβ deviationProteins-Structure Function and Bioinformatics, 2003
- PHENIX: building new software for automated crystallographic structure determinationActa Crystallographica Section D-Biological Crystallography, 2002