التفاصيل البيبلوغرافية
| العنوان: |
The impact of conformational sampling on first-principles calculations of vicinal COCH J-couplings in carbohydrates. |
| المؤلفون: |
Reeves, Hannah L, Wang, Lee-Ping |
| المصدر: |
Glycobiology, vol 33, iss 1 |
| بيانات النشر: |
eScholarship, University of California |
| سنة النشر: |
2023 |
| المجموعة: |
University of California: eScholarship |
| مصطلحات موضوعية: |
Biochemistry and Cell Biology, Biological Sciences, Carbohydrates, Molecular Conformation, Magnetic Resonance Spectroscopy, Molecular Dynamics Simulation, vicinal coupling, nuclear magnetic resonance, dynamics, density functional theory, carbohydrate, Medical and Health Sciences, Biochemistry & Molecular Biology |
| جغرافية الموضوع: |
38 - 46 |
| الوصف: |
Dihedral angles in organic molecules and biomolecules are vital structural parameters that can be indirectly probed by nuclear magnetic resonance (NMR) measurements of vicinal J-couplings. The empirical relations that map the measured couplings to dihedral angles are typically determined by fitting using static structural models, but this neglects the effects of thermal fluctuations at the finite temperature conditions under which NMR measurements are often taken. In this study, we calculate ensemble-averaged J-couplings for several structurally rigid carbohydrate derivatives using first-principles molecular dynamics simulations to sample the thermally accessible conformations around the minimum energy structure. Our results show that including thermal fluctuation effects significantly shifts the predicted couplings relative to single-point calculations at the energy minima, leading to improved agreement with experiments. This provides evidence that accounting for conformational sampling in first-principles calculations can improve the accuracy of NMR-based structure determination for structurally complex carbohydrates. |
| نوع الوثيقة: |
article in journal/newspaper |
| وصف الملف: |
application/pdf |
| اللغة: |
unknown |
| العلاقة: |
qt0nt38257; https://escholarship.org/uc/item/0nt38257Test |
| الإتاحة: |
https://escholarship.org/uc/item/0nt38257Test |
| حقوق: |
public |
| رقم الانضمام: |
edsbas.27C09AE |
| قاعدة البيانات: |
BASE |
