Conformational Investigation of a Cyclic Enterobacterial Common Antigen Employing NMR Spectroscopy and Molecular Dynamics Simulations
| العنوان: | Conformational Investigation of a Cyclic Enterobacterial Common Antigen Employing NMR Spectroscopy and Molecular Dynamics Simulations |
|---|---|
| المؤلفون: | Göran Widmalm, and Arnold Maliniak, Christer Höög, Mikael Staaf, Baltzar Stevensson |
| المصدر: | Biochemistry. 40:3623-3628 |
| بيانات النشر: | American Chemical Society (ACS), 2001. |
| سنة النشر: | 2001 |
| مصطلحات موضوعية: | Enterobacterial common antigen, Molecular Sequence Data, Nuclear magnetic resonance spectroscopy of nucleic acids, Biochemistry, Molecular dynamics, Polysaccharides, Carbohydrate Conformation, Computer Simulation, Trisaccharide, Glucans, Nuclear Magnetic Resonance, Biomolecular, chemistry.chemical_classification, Antigens, Bacterial, Chemistry, Nuclear magnetic resonance spectroscopy, Solutions, Dipole, Crystallography, Carbohydrate Sequence, Models, Chemical, Plesiomonas, Thermodynamics, Carbohydrate conformation, Protons, Counterion, Trisaccharides |
| الوصف: | The three-dimensional structure of a cyclic enterobacterial common antigen (ECA) having four trisaccharide repeating units has been investigated by NMR spectroscopy and molecular dynamics simulations. Three different NMR parameters were determined: (a) (1)H,(1)H cross-relaxation rates from NOE experiments were used for determination of proton-proton distances; (b) trans-glycosidic (3)J(C,H) scalar coupling constants analyzed via a Karplus-type relationship provided information on torsion angles; and (c) (1)H,(13)C one-bond dipolar couplings obtained in a dilute liquid-crystalline medium were interpreted in terms of the orientational order and molecular conformations. The molecular dynamics simulations of the dodecasaccharide were performed with explicit water and counterions, which are important factors that strongly influence molecular conformation. Subsequently, the results from computer simulation were used to generate a three-dimensional structure of the cyclic ECA which is consistent with the experimental NMR parameters. |
| تدمد: | 1520-4995 0006-2960 |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_dedup___::182cc730d18d5f255ac7d4f982459c2b https://doi.org/10.1021/bi002282l |
| رقم الأكسشن: | edsair.doi.dedup.....182cc730d18d5f255ac7d4f982459c2b |
| قاعدة البيانات: | OpenAIRE |
Find this issue from the American Chemical Society | تدمد: | 15204995 00062960 |
|---|