A master-equation approach to the description of proton-driven spin diffusion from crystal geometry using simulated zero-quantum lineshapes
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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 ...
Dynamic nuclear polarization (DNP)-enhanced solid-state NMR spectroscopy under magic-angle spinning has recently emerged as a unique analytical method to probe surfaces at atomic resolution. In this article, we first describe the basic principles of dynami ...
The hydrogen-bonded arene ruthenium metalla-rectangle, (p-cymene)(2)Ru-2(OOnOO)(UPy)(2)(4+), obtained from 1-(4-oxo-6-undecyl-1,4-dihydropyrimidin-2-yl)-3-(pyridin-4-ylmethyl)urea (UPy) and the dinuclear arene ruthenium clip (p-cymene)(2)Ru-2(OOnOO)Cl ...
A three-dimensional structural model of a complex CO2-based organic framework made from high molecular weight, self-assembled, flexible and multi-functional oligomeric constituents has been determined de novo by solid-state NMR including DNP-enhanced exper ...
The approach proposed here is linked to Maxwell’s reciprocal representation of force and geometry for structural modelling. It is based on the approach of Fivet & Zastavni [2014] of modelling interactive constraint-based structural equilibriums in which ge ...
Vicinal amino alcohols are important structural motifs of bioactive compounds. Reported herein is an efficient method for their synthesis based on the palladium-catalyzed oxy-alkynylation, oxy-arylation, or oxy-vinylation of allylic amines. High regio- and ...
Adherent cells migrate and change their shape by means of protrusion and retraction at their edges. When and where these activities occur defines the shape of the cell and the way it moves. Despite a great deal of knowledge about the structural organizatio ...
The approach proposed here is linked to Maxwell’s reciprocal representation of force and geometry for structural modelling. It is based on the approach of Fivet & Zastavni [2014] of modelling interactive constraint-based structural equilibriums in which ge ...
We present a method for the automatic assignment of small molecules' NMR spectra. The method includes an automatic and novel self-consistent peak-picking routine that validates NMR peaks in each spectrum against peaks in the same or other spectra that are ...
Structural robustness is related to the insensitivity of a structure to local failure, which is linked to the ability of force redistribution. Current approaches—probabilistic, risk-based, deterministic, and energetic—are poorly suited to inform the design ...