An editor for the generation and customization of geometry restraints

By Nigel W. Moriarty, Eli J. Draizen, Paul D. Adams. 2017

29 citations recorded by the source corpus.

Obtaining a restraint dictionary for novel ligands or improving restraints for known ligands can require their manual modification. This can be tedious and error-prone. REEL is a restraints editor that provides quick, easy and accurate development, allowing global changes and fine-tuning of individual restraints.

Subfields: Computational Theory and Mathematics, Materials Chemistry, Molecular Biology

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Computational Theory and Mathematics

1. Paul D. Adams
2. Randy J. Read
3. Pavel V. Afonine
4. T. C. Terwilliger
5. A. McCoy
6. Nigel W. Moriarty
7. M. Sammito
8. R. Oeffner

In Materials Chemistry

1. Paul D. Adams
2. Pavel V. Afonine
3. Randy J. Read
4. T. C. Terwilliger
5. Nigel W. Moriarty
6. T. Croll
7. A. McCoy
8. Jane S. Richardson

In Molecular Biology

1. Paul D. Adams
2. Pavel V. Afonine
3. Randy J. Read
4. T. C. Terwilliger
5. Nigel W. Moriarty
6. T. Croll
7. A. McCoy
8. Jane S. Richardson

Citations in the corpus

• Macromolecular structure determination using X-rays, neutrons and electrons: recent developments in Phenix (2019, methodology): “(v) Quantum refinement (Q|R) is a method to refine macromolecular models with restraints derived from quantum chemistry instead of library-based restraints (Zheng, Moriarty et al., 2017; Zheng, Reimers et al., 2017).”