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Can I read Transferability and reproducibility in electron-density studies – bond-topological and atomic properties of tripeptides of the type l-alanyl-X-l-alanine on EtoBox?
Transferability and reproducibility in electron-density studies – bond-topological and atomic properties of tripeptides of the type l-alanyl-X-l-alanine by Simon Grabowsky; Roman Kalinowski; Manuela Weber; Diana Förster; Carsten Paulmann; Peter Luger is a Chemistry article available to read on EtoBox.
What is Transferability and reproducibility in electron-density studies – bond-topological and atomic properties of tripeptides of the type l-alanyl-X-l-alanine about?
In the last decade three different data bank approaches have been developed that are intended to make electron-density examinations of large biologically important molecules possible. They rely on Bader's concept of transferability of submolecular fragments with retention of their electronic properties. Therefore, elaborate studies on the quantification of transferability in experiment and theory are still very important. Tripeptides of the type L-alanyl-__X__-L-alanine (__X__ being any of the 20 naturally encoded amino acids) serve as a model case between amino acids and proteins. The two experimental electron-density determinations (L-alanyl-L-histidinyl-L-alanine and L-alanyl-L-phenylalanyl-L-alanine, highly resolved synchrotron X-ray diffraction data sets) performed in this study and theoretical calculations on all 20 different L-alanyl-__X__-L-alanine molecules contribute to a better estimation of transferability in the peptide case. As a measure of reproducibility and transferability, standard deviations from averaging over bond-topological and atomic properties of atoms or bonds that are considered equal in their chemical environments were calculated. This way, transferabili
Who reads Transferability and reproducibility in electron-density studies – bond-topological and atomic properties of tripeptides of the type l-alanyl-X-l-alanine?
It is typically read by researchers, students, and practitioners in Chemistry.
- Author
- Simon Grabowsky; Roman Kalinowski; Manuela Weber; Diana Förster; Carsten Paulmann; Peter Luger
- Publisher
- International Union of Crystallography; Blackwell Publishing Inc.; International Union of Crystallography (IUCr) (ISSN 0108-7681)
- Published
- 2009
- Language
- EN
- Field
- Chemistry (Physical Sciences)