Related papers: Towards fully automated protein structure elucidat…
We develop a novel peak detection algorithm for the analysis of comprehensive two-dimensional gas chromatography time-of-flight mass spectrometry (GC$\times$GC-TOF MS) data using normal-exponential-Bernoulli (NEB) and mixture probability…
Proteins are intricate molecular machines whose complexity arises from the heterogeneity of the amino acid building blocks and their dynamic network of many-body interactions. These nanomachines gain function when put in the context of a…
Structure determination is key to understanding protein function at a molecular level. Whilst significant advances have been made in predicting structure and function from amino acid sequence, researchers must still rely on expensive,…
Most proteins perform their biological function by interacting with one or more molecular partners. In this respect, characterizing the features of the molecular surface, especially in the portions where the interaction takes place, turned…
We give a comprehensive account of our proposed experimental method of using atoms or molecules in order to measure parameters of neutrinos still undetermined; the absolute mass scale, the mass hierarchy pattern (normal or inverted), the…
Solid-state NMR spectroscopy is a powerful technique for the characterization of the atomic-level structure and dynamics of materials. Nevertheless, the use of this technique is often limited by its lack of sensitivity, which can prevent…
Proteins are the main workhorses of biological functions in a cell, a tissue, or an organism. Identification and quantification of proteins in a given sample, e.g. a cell type under normal/disease conditions, are fundamental tasks for the…
Ferromagnetic resonance (FMR) spectroscopy is a powerful method for quantifying internal magnetic anisotropy fields in nanoparticles, which is important in a wide range of biomedical and storage applications. The interpretation of FMR…
Nuclear magnetic resonance (NMR) spectroscopy is a widely used tool for chemical analysis and molecular structure identification. Because it typically relies on the weak magnetic fields produced by a small thermal nuclear spin polarization,…
Proteins are essential biological macromolecules that execute life functions. Local structural motifs, such as active sites, are the most critical components for linking structure to function and are key to understanding protein evolution…
Nuclear magnetic resonance (NMR) spectroscopy provides unparalleled access to molecular structure and dynamics but is traditionally limited by weak signal strength, requiring large sample volumes and high magnetic fields. Here, we…
Motivation: Thanks to the recent advances in structural biology, nowadays three-dimensional structures of various proteins are solved on a routine basis. A large portion of these contain structural repetitions or internal symmetries. To…
This paper presents a method to identify substructures in NMR spectra of mixtures, specifically 2D spectra, using a bespoke image-based Convolutional Neural Network application. This is done using HSQC and HMBC spectra separately and in…
The choice of structural resolution is a fundamental aspect of protein modelling, determining the balance between descriptive power and interpretability. Although atomistic simulations provide maximal detail, much of this information is…
Characterizing ion adsorption and diffusion in porous carbons is essential to understand the performance of such materials in a range of key technologies such as energy storage and capacitive deionisation. Nuclear Magnetic Resonance (NMR)…
Signal reception of nuclear magnetic resonance (NMR) usually relies on electrical amplification of the electromotive force caused by nuclear induction. Here, we report up-conversion of a radio-frequency NMR signal to an optical regime using…
Mass spectrometry, especially so-called tandem mass spectrometry, is commonly used to assess the chemical diversity of samples. The resulting mass fragmentation spectra are representations of molecules of which the structure may have not…
The identification of essential proteins in protein-protein interaction networks (PINs) can help to discover drug targets and prevent disease. In order to improve the accuracy of the identification of essential proteins, researchers…
When studying multi-body protein complexes, biochemists use computational tools that can suggest hundreds or thousands of their possible spatial configurations. However, it is not feasible to experimentally verify more than only a very…
The capability of accurate prediction of protein functions and properties is essential in the biotechnology industry, e.g. drug development and artificial protein synthesis, etc. The main challenges of protein function prediction are the…