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Si-O-Si bond-angle distribution in vitreous silica from first-principles Si-29 NMR analysis

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Structure determination of materials is key to understanding their physical properties. While single-crystal X-ray diffraction is the gold standard for structures displaying long-range order, many materials of interest are polycrystalline and/or disordered ...

EPFL2023

Solution nuclear magnetic resonance spectroscopy of bacterial outer membrane proteins in natively excreted vesicles using engineered Escherichia coli

Mohammed Mouhib

Gaining structural information on membrane proteins in their native lipid environment is a long-standing challenge in molecular biology. Instead, it is common to employ membrane mimetics, which has been shown to affect protein structure, dynamics, and func ...

WILEY2022

Advanced Computational Methods for NMR Crystallography

Albert Hofstetter

Knowledge of the atomic-level structure is key to understanding and predicting properties of materials. X-ray diffraction (XRD) is the methods of choice for structures containing well-defined long-range order. However, many materials contain various degree ...

EPFL2019

New Approaches to NMR Crystallography

Federico Maria Paruzzo

The first full protocol for nuclear magnetic resonance (NMR) crystallography (NMRX) using chemical shifts was developed a decade ago, and it combines experimental isotropic chemical shifts with crystal structure prediction (CSP) and with the calculation of ...

EPFL2019

Does Z' equal 1 or 2? Enhanced powder NMR crystallography verification of a disordered room temperature crystal structure of a p38 inhibitor for chronic obstructive pulmonary disease

David Lyndon Emsley

The crystal structure of the Form A polymorph of N-cyclopropyl-3-fluoro-4-methyl-5-[3-[[1-[2-[2-(methylamino) ethoxy] phenyl] cyclopropyl] amino]-2-oxo-pyrazin-1-yl] benzamide (i.e., AZD7624), determined using single-crystal X-ray diffraction (scXRD) at 10 ...

Royal Society of Chemistry2017

Nuclear magnetic resonance (NMR) spectroscopy is one of the most powerful and informative methods to probe molecular dynamics. Specifically, chemical exchange is an important phenomenon and one of the earliest and most vigorously investigated in NMR spectr ...

EPFL2017

Nuclear magnetic resonance spectroscopy (NMR) can provide a great deal of information about structure and dynamics of biomolecules. The quality of an NMR structure strongly depends on the number of experimental observables and on their accurate conversion ...

Springer Verlag2016

Decoupling of Magnetic Resonance Signals in Time and Frequency Domain

Nuclear magnetic resonance (NMR) was discovered in the first half of the 20th century. Today, neither analytical chemistry without NMR spectroscopy nor medical diagnostics without magnetic resonance imaging (MRI) could be imagined. A magnetic resonance sig ...

EPFL2013

In numerous biological processes that constitute the base of living organisms, protein function is fundamentally related to internal dynamics occurring on μs-ms time scales that can give rise to chemical exchange contributions to relaxation. In a heteronuc ...

EPFL2013

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Among the different fields of research in nuclear magnetic resonance (NMR) which are currently investigated in the Laboratory of Biomolecular Magnetic Resonance (LRMB), two subjects that are closely related to each other are presented in this article. On t ...

Schweizerische Chemische Gesellschaft2011