Literature DB >> 9430581

Accurate experimental electronic properties of dl-proline monohydrate obtained within 1 Day

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Abstract

A 1-day x-ray diffraction experiment on dl-proline monohydrate was performed at 100 kelvin with synchrotron radiation and a charge-coupled device area detection technique. The accuracy of the charge density distribution and of the related electronic properties extracted from these data is comparable or even superior to the accuracy obtained from a 6-week experiment on dl-aspartic acid with conventional x-ray diffraction methods. A data acquisition time of 1 day is comparable to the time needed for an ab initio calculation on the isolated molecules. This technique renders larger molecular systems of biological importance accessible to charge density experiments.

Entities:  

Year:  1998        PMID: 9430581     DOI: 10.1126/science.279.5349.356

Source DB:  PubMed          Journal:  Science        ISSN: 0036-8075            Impact factor:   47.728


  6 in total

1.  Experimental charge density from electron microscopic maps.

Authors:  Jimin Wang
Journal:  Protein Sci       Date:  2017-05-31       Impact factor: 6.725

2.  On the interpretation of electron microscopic maps of biological macromolecules.

Authors:  Jimin Wang; Peter B Moore
Journal:  Protein Sci       Date:  2016-10-15       Impact factor: 6.725

3.  On the relationship between cumulative correlation coefficients and the quality of crystallographic data sets.

Authors:  Jimin Wang; Gary W Brudvig; Victor S Batista; Peter B Moore
Journal:  Protein Sci       Date:  2017-10-27       Impact factor: 6.725

4.  Crystallographic evidence for two-metal-ion catalysis in human pol η.

Authors:  Jimin Wang; Zachary B Smithline
Journal:  Protein Sci       Date:  2018-12-11       Impact factor: 6.725

5.  Accurate Bond Lengths to Hydrogen Atoms from Single-Crystal X-ray Diffraction by Including Estimated Hydrogen ADPs and Comparison to Neutron and QM/MM Benchmarks.

Authors:  Birger Dittrich; Jens Lübben; Stefan Mebs; Armin Wagner; Peter Luger; Ralf Flaig
Journal:  Chemistry       Date:  2017-03-15       Impact factor: 5.236

Review 6.  Contributions of charge-density research to medicinal chemistry.

Authors:  Birger Dittrich; Chérif F Matta
Journal:  IUCrJ       Date:  2014-09-23       Impact factor: 4.769

  6 in total

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