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Configuration determination by residual dipolar couplings: accessing the full conformational space by molecular dynamics with tensorial constraints

Tzvetkova, Pavleta 1; Sternberg, Ulrich 1; Gloge, Thomas 1; Navarro-Vázquez, Armando 1; Luy, Burkhard ORCID iD icon 1
1 Institut für Organische Chemie (IOC), Karlsruher Institut für Technologie (KIT)

Abstract (englisch):

Residual dipolar couplings (RDCs) and other residual anisotropic NMR parameters provide valuable structural information of high quality and quantity, bringing detailed structural models of flexible molecules in solution in reach. The corresponding data interpretation so far is directly or indirectly based on the concept of a molecular alignment tensor, which, however, is ill-defined for flexible molecules. The concept is typically applied to a single or a small set of lowest energy structures, ignoring the effect of vibrational averaging. Here, we introduce an entirely different approach based on time averaged molecular dynamics with dipolar couplings as tensorial orientational restraints that can be used to solve structural problems in molecules of any size without the need of introducing an explicit molecular alignment tensor into the computation. RDC restraints are represented by their full 3D interaction tensor in the laboratory frame, for which pseudo forces are calculated using a secular dipolar Hamiltonian as the target. The resulting rotational averaging of each individual tensorial restraint leads to structural ensembles that best fulfil the experimental data. ... mehr

Verlagsausgabe §
DOI: 10.5445/IR/1000099106
Veröffentlicht am 17.10.2019
DOI: 10.1039/c9sc01084j
Zitationen: 33
Web of Science
Zitationen: 29
Zitationen: 37
Cover der Publikation
Zugehörige Institution(en) am KIT Institut für Biologische Grenzflächen (IBG)
Publikationstyp Zeitschriftenaufsatz
Publikationsjahr 2019
Sprache Englisch
Identifikator ISSN: 2041-6520, 2041-6539
KITopen-ID: 1000099106
HGF-Programm 47.02.04 (POF III, LK 01) Zellpopul.auf Biofunk.Oberflächen IBG-4
Erschienen in Chemical science
Verlag Royal Society of Chemistry (RSC)
Band 10
Heft 38
Seiten 8774–8791
Vorab online veröffentlicht am 29.07.2019
Nachgewiesen in Web of Science
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