76 datasets found

Data on which the figures and findings of the article are based

<div> <p><span><span lang="EN-US">PROTACs are of high interest because of their ability to target previously challenging disease-related proteins....

This item contains raw, NMR and IR data relating to the corresponding publication as well as processed PDFs of the MS files.  Data gathered by AJ and MW at Cardiff University,...

Predicting observable quantities from first principles calculations is the next frontier within the field of machine learning (ML) for materials modelling. While ML models have...

The dataset comprises analytical data for the characterization of the synthesized compounds and computational studies.

This dataset includes the computational and experimental data for the publication: "Molecular Dynamics of the Intrinsically Disordered Protein COR15A – A Force Field Validation...

High field magnetic resonance of nuclear spins is normally carried out at or near the Larmor frequency $\Omega_0$. Here, we report the first observation of nonsecular nuclear...

Bacterial cell walls are gigadalton-large cross-linked polymers with a wide range of motional amplitudes, including rather rigid as well as highly flexible parts. Magic-angle...

All the modified pulses shapes and pulse programs from the manuscript "Optimal control pulses for Bloch-Siegert shift free NMR experiments". The folder pp_for_paper contain...

Structure determination of amorphous materials remains challenging, owing to the disorder inherent to these materials. Nuclear magnetic resonance (NMR) powder crystallography is...

We present a database of energy and NMR chemical shifts DFT calculations of 2500 crystal organic solids. The structures contain only H/C/N/O atoms and were subject to all-atoms...

We present a database of energy and NMR chemical shifts DFT calculations of 4150 crystal organic solids. The structures contain only H/C/N/O/S atoms and were subject to...

Knowledge of the structure of amorphous solids can direct, for example, the optimization of pharmaceutical formulations, but atomic-level structure determination in amorphous...

Structure determination of molecular solids through NMR crystallography relies on the generation of a comprehensive set of candidate crystal structures and on the comparison of...

Nuclear Magnetic Resonance (NMR) chemical shifts are powerful probes of local atomic and electronic structure that can be used to resolve the structures of powdered or amorphous...

Mg-Al mixed metal oxides (MMOs), derived from the decomposition of layered double hydroxides (LDHs), have been purposed as a material for CO2 capture of industrial plant...

We describe a double helical conformation in the densely charged aromatic polyamide poly(2,2'- disulfonyl-4,4'-benzidine terephthalamide) or PBDT. This double helix...

One key bottleneck of solid-state NMR spectroscopy is that ¹H NMR spectra of organic solids are often very broad due to the presence of a strong network of dipolar couplings. We...

Amorphous formulations are increasingly used in the pharmaceutical industry due to their increased solubility, but their structural characterization at atomic-level resolution...

A pre-requisite for NMR studies of organic materials is assigning each experimental chemical shift to a set of geometrically equivalent nuclei. Obtaining the assignment...