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Conformation and dynamics of dimeric ureido‐balhimycin
Author(s) -
Eberstadt Matthias,
Guba Wolfgang,
Kessler Horst,
Kogler Herbert,
Mierke Dale F.
Publication year - 1995
Publication title -
biopolymers
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.556
H-Index - 125
eISSN - 1097-0282
pISSN - 0006-3525
DOI - 10.1002/bip.360360406
Subject(s) - chemistry , antiparallel (mathematics) , molecular dynamics , hydrogen bond , nuclear overhauser effect , monomer , proton , crystallography , computational chemistry , stereochemistry , topology (electrical circuits) , nuclear magnetic resonance spectroscopy , molecule , chemical physics , polymer , physics , organic chemistry , mathematics , quantum mechanics , combinatorics , magnetic field
The conformation of the antibiotic ureido‐balhimycin has been investigated by proton nmr and refined with computer simulations. The dimeric structure cj ureido‐balhimycin was established by unambiguous identification of 6 nuclear Overhauser effects (NOEs) as intermonomeric, out of the total of 186 NOEs observed. Via distance geometry calculations the antiparallel orientation of the two monomers was demonstrated. Further refinement by molecular dynamics simulations provided the essential hydrogen bonds and aromatic interactions responsible for interfacial stabilization. The computational protocol illustrated here (distance geometry to define the coarse topology and molecular dynamics for refinement) should find general applicability in the study of homodimers. © 1995 John Wiley & Sons, Inc.