Literature DB >> 29711573

Fast Experiments for Charge-Density Determination: Topological Analysis and Electrostatic Potential of the Amino Acids L-Asn, dl-Glu, dl-Ser, and L-Thr.

Ralf Flaig1, Tibor Koritsánszky2, Jan Janczak1, Hans-Georg Krane3, Wolfgang Morgenroth4, Peter Luger1.   

Abstract

Synchrotron radiation and CCD detection give the possibility for fast diffraction experiments, which were employed to deduce the exact charge-density distributions of some amino acids. Their topological analysis (the figure shows the negative Laplacian function of dl-serine in the plane of the carboxylate group) yields not only comparable information about intramolecular but also about weak intermolecular interactions. © 1999 WILEY-VCH Verlag GmbH, Weinheim, Fed. Rep. of Germany.

Entities:  

Keywords:  Amino acids; Charge density; Electrostatic interactions; Synchrotron radiation; Topological analysis

Year:  1999        PMID: 29711573     DOI: 10.1002/(SICI)1521-3773(19990517)38:10<1397::AID-ANIE1397>3.0.CO;2-U

Source DB:  PubMed          Journal:  Angew Chem Int Ed Engl        ISSN: 1433-7851            Impact factor:   15.336


  2 in total

1.  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

2.  A method to estimate statistical errors of properties derived from charge-density modelling.

Authors:  Bertrand Fournier; Benoît Guillot; Claude Lecomte; Eduardo C Escudero-Adán; Christian Jelsch
Journal:  Acta Crystallogr A Found Adv       Date:  2018-05-03       Impact factor: 2.290

  2 in total

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