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

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 an...

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Bibliographic Details
Published in:Acta crystallographica. Section D, Biological crystallography. Vol. 65; no. 10; pp. 1074 - 1080
Main Authors: Moriarty, Nigel W., Grosse-Kunstleve, Ralf W., Adams, Paul D.
Format: Journal Article
Language:English
Published: 5 Abbey Square, Chester, Cheshire CH1 2HU, England International Union of Crystallography 01.10.2009
Subjects:
COMPUTER CODES
Computer Simulation
COORDINATES
CRYSTALLOGRAPHY
Crystallography, X-Ray - methods
Databases, Protein
GEOMETRY
LIGANDS
MATHEMATICAL METHODS AND COMPUTING
object-oriented programming
OPTIMIZATION
Protein Binding
Proteins - metabolism
Python
Research Papers
restraints
Software
ISSN:1399-0047, 0907-4449, 1399-0047
Online Access:Get full text
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Summary: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.
Bibliography:ArticleID:AYDEA5105
istex:8581E7BF2A8358DC197F7EC94EED34DF102BCE61
ark:/67375/WNG-W797T00T-7
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ISSN:1399-0047
0907-4449
1399-0047
DOI:10.1107/S0907444909029436