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Electronic Insight into an Antithrombotic Agent by High‐Resolution X‐Ray Crystallography
Author(s) -
Flaig Ralf,
Koritsánszky Tibor,
Soyka Rainer,
Häming Ludger,
Luger Peter
Publication year - 2001
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/1521-3773(20010119)40:2<355::aid-anie355>3.0.co;2-r
Subject(s) - antithrombotic , intermolecular force , resolution (logic) , charge density , diffraction , crystallography , chemistry , physics , materials science , optics , molecule , quantum mechanics , computer science , medicine , artificial intelligence , cardiology
Five instead of 200 days measurement time are sufficient (thanks to area detection rather than conventional scintillation detection) to obtain the accurate charge density distribution of an antithrombotic agent with more than 50 atoms by a high‐resolution X‐ray diffraction experiment. The preferred sites of intermolecular interactions were identified from various topological properties, such as the reactive surface (zero Laplacian function, see picture) and the electrostatic potential.