Estimating Electron Density Support for Individual Atoms and Molecular Fragments in X-ray Structures

Journal of Chemical Information and Modeling

Volumn 57, Issue 10, 2017, Pages 2437-2447

  Meyder, Agnes ^a   Nittinger, Eva ^a   Lange, Gudrun ^b   Klein, Robert ^b   Rarey, Matthias ^a  

^a UNIVERSITY OF HAMBURG   (Germany)

^b BAYER AG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; ELECTRON DENSITY MEASUREMENT; ELECTRONS; LATTICE CONSTANTS; MACROMOLECULES; STRUCTURAL DESIGN; X RAYS;

COMPUTATIONAL CHEMISTS; COMPUTER AIDED MOLECULAR DESIGN; CORRELATION COEFFICIENT; EXPERIMENTAL UNCERTAINTY; LIFE SCIENCE RESEARCH; MACROMOLECULAR STRUCTURES; ROOT MEAN SQUARED DEVIATIONS; STRUCTURE SELECTION;

X RAY CRYSTALLOGRAPHY;

LIGAND; PEPTIDE FRAGMENT;

CHEMISTRY; ELECTRON; MOLECULAR MODEL; PROCEDURES; X RAY CRYSTALLOGRAPHY;

CRYSTALLOGRAPHY, X-RAY; ELECTRONS; LIGANDS; MODELS, MOLECULAR; PEPTIDE FRAGMENTS;

EID: 85032011007     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/acs.jcim.7b00391     Document Type: Article

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