Related papers: NOE-less protein structures-an alternative paradig…
Amide resonance is found to be sensitive to electrostatic field with component parallel or antiparallel to the amide C-N bond, an effect we refer to here as EVPR-CN. EVPR-CN is linear and without threshold in the biologically plausible…
Cryo-electron microscopy (cryo-EM) has revolutionized experimental protein structure determination. Despite advances in high resolution reconstruction, a majority of cryo-EM experiments provide either a single state of the studied…
Background and Objective: Wilson statistics describe well the power spectrum of proteins at high frequencies. Therefore, it has found several applications in structural biology, e.g., it is the basis for sharpening steps used in cryogenic…
We report $^{75}$As nuclear magnetic resonance (NMR) / nuclear quadrupole resonance (NQR) and transmission electron microscopy (TEM) studies on LaFeAsO$_{1-x}$F$_{x}$. There are two superconducting domes in this material. The first one…
We derive constraints on the neutrino mass using a variety of recent cosmological datasets, including DESI BAO, the full-shape analysis of the DESI matter power spectrum and the one-dimensional power spectrum of the Lyman-$\alpha$ forest…
Nuclear Magnetic Resonance (NMR) Spectroscopy is a widely used technique to predict the native structure of proteins. However, NMR machines are only able to report approximate and partial distances between pair of atoms. To build the…
Protein representation learning (PRL) is crucial for understanding structure-function relationships, yet current sequence- and graph-based methods fail to capture the hierarchical organization inherent in protein structures. We introduce…
We study the processes $e^+e^-\rightarrow K^{0}_{\rm S}D_s^+D^{*-}$ and $e^+e^-\rightarrow K^{0}_{\rm S}D_s^{*+}D^{-}$, as well as their charge conjugated processes, at five center-of-mass energies between 4.628~GeV and 4.699~GeV, using…
The electronic structure of Pr$_{1-x}$Ca$_x$MnO$_3$ has been investigated using a combination of first-principles calculations, X-ray photoelectron spectroscopy (XPS), X-ray absorption spectroscopy (XAS), electron-energy loss spectroscopy…
The magnetic and crystal structures of manganese and nickel monoxides have been studied by high-resolution neutron diffraction. The known 1$k$-structures based on the single propagation vector $\left[\tfrac{1}{2}\ \tfrac{1}{2}\…
Determining the three-dimensional structure of proteins and protein complexes at atomic resolution is a fundamental task in structural biology. Over the last decade, remarkable progress has been made using "single particle" cryo-electron…
First principles calculations of rare earth (RE)-doped LaSi3N5 host lattice are performed to obtain the electronic structure, the band gap (BG), and the character of electronic transitions. Doping with both trivalent and bivalent RE cations…
Understanding microstructure-property relationships (MPRs) is essential for optimising the performance of multiphase composites. Image-based poro/micro-mechanical modelling provides a non-invasive approach to exploring MPRs, but the…
We present a novel approach to derive constraints on neutrino masses from cosmological data, while taking into account our ignorance of the neutrino mass ordering. We derive constraints from a combination of current and future cosmological…
The ability to computationally generate novel yet physically foldable protein structures could lead to new biological discoveries and new treatments targeting yet incurable diseases. Despite recent advances in protein structure prediction,…
Underdoped PrFeAs(O,F), one of the less known members of the 1111 family of iron-based superconductors, was investigated in detail by means of transport, SQUID magnetometry, nuclear magnetic resonance (NMR) measurements and point-contact…
We present the ProCS method for the rapid and accurate prediction of protein backbone amide proton chemical shifts - sensitive probes of the geometry of key hydrogen bonds that determine protein structure. ProCS is parameterized against…
Cryo-Electron Microscopy (cryo-EM) has emerged as a key technology to determine the structure of proteins, particularly large protein complexes and assemblies in recent years. A key challenge in cryo-EM data analysis is to automatically…
Experimental X-ray crystallography, NMR (Nuclear Magnetic Resonance) spectroscopy, dual polarization interferometry, etc are indeed very powerful tools to determine the 3-Dimensional structure of a protein (including the membrane protein);…
Deep learning has revolutionized computer vision, yet a major gap persists between complex, data-hungry deep learning models and the practical demands of state-of-the-art scientific measurements. To fundamentally bridge this gap, we propose…