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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 10, Number 2
BKCSDE 10(2)
February 20, 1989 

Computer Graphics / Molecular Mechanics Studies of β-Lactam Antibiotics. Geometry Comparison with X-Ray Crystal Structures
Sung Kee Chung*, Daniel F. Chodosh
Geometries for a number of representative β -lactam antibiotics (penams, cephems and monobactams) have been calculated by computer graphics/molecular mechanics energy minimization procedures using both MM2 and AMBER force fields. The calculated geometries have been found in reasonable agreement with the geometries reported in the X-ray crystal structures, especially in terms of the pyramidal character of the amide nitrogen in the β-lactam ring and the Cohen distance. Based on these calculations, it is suggested that the nitrogen atom in the monobactams may also have pyramidal geometries in the biologically active conformations.
185 - 190
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