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An editor for the generation and customization of geometry restraints
Nigel W Moriarty1, Eli J Draizen1, Paul D Adams1
1Molecular Biophysics and Integrated Bioimaging Division, Lawrence Berkeley National Laboratory, One Cyclotron Road, Berkeley, CA 94720, USA.
Acta Crystallographica. Section D, Structural Biology
|February 9, 2017
Summary
Automated tools generate chemical restraints for macromolecular structure refinement, but approximations and complex molecules necessitate interactive editing. REEL software offers WYSIWYG editing for precise restraint control.
Area of Science:
- Structural Biology
- Computational Chemistry
Background:
- Chemical restraints are crucial for macromolecular structure refinement.
- Automated programs generate restraints but have limitations due to approximations and complex molecular interactions.
Purpose of the Study:
- To address the limitations of automated restraint generation in macromolecular structure refinement.
- To introduce a user-friendly graphical interface for interactive restraint editing.
Main Methods:
- Development of Restraints Editor, Especially Ligands (REEL), a graphical user interface.
- Implementation of WYSIWYG (What You See Is What You Get) editing for restraints and molecules.
Main Results:
- REEL facilitates simple and error-free editing of chemical restraints.
- The software provides enhanced control over restraint dictionaries for macromolecular refinement.
Conclusions:
- Interactive editing is essential for accurate macromolecular structure refinement, especially for complex molecules.
- REEL improves the accuracy and efficiency of managing chemical restraints in structural biology.
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