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Content provider: Institut Laue-Langevin (ILL) 


Neutrons for Magnetic Nanostructures on Surfaces: Beyond the Specular Intensity Wars

Polarized Neutron Reflectometry (PNR) is a great method to study magnetism of surface near structures on the nm scale. It is especially useful for functional materials and fundamentals of nano magnetism. The applications of the technique and the related grazing incidence scattering include...

Scientific topics: polarized neutron reflectometry, grazing incidence small angle neutron scattering

Keywords: polarized neutron reflectometry, grazing incidence scattering, magnetic nanoparticles, GISANS

Resource type: video, slides

Neutrons for Magnetic Nanostructures on Surfaces: Beyond the Specular Intensity Wars https://pan-training.eu/materials/neutrons-for-magnetic-nanostructures-on-surfaces-beyond-the-specular-intensity-wars Polarized Neutron Reflectometry (PNR) is a great method to study magnetism of surface near structures on the nm scale. It is especially useful for functional materials and fundamentals of nano magnetism. The applications of the technique and the related grazing incidence scattering include multiferroic heterostructures, correlated electron systems, exchange bias, superconductors, magnetic nanoparticles and spin textures like skyrmions. Many of these systems have in common that the sample sizes are small, leading to intensity limited experiments. [...] polarized neutron reflectometry grazing incidence small angle neutron scattering polarized neutron reflectometry, grazing incidence scattering, magnetic nanoparticles, GISANS
Neutrons4Science: Enter the world of neutrons! Just be curious!

Enter the world of neutrons! They are a powerful and highly acclaimed tool not only for the study of condensed matter (the world we live in) but also for confirming our current understanding of physics. What's more, you don't even need to be a scientist to use Neutrons4Science. Just be...

Keywords: neutron, ILL ThALES, neutron spectrometer, Magnons, gravitational spectrometer, GRANIT

Resource type: tool

Neutrons4Science: Enter the world of neutrons! Just be curious! https://pan-training.eu/materials/neutrons4science-enter-the-world-of-neutrons-just-be-curious Enter the world of neutrons! They are a powerful and highly acclaimed tool not only for the study of condensed matter (the world we live in) but also for confirming our current understanding of physics. What's more, you don't even need to be a scientist to use Neutrons4Science. Just be curious! Neutrons and protons are elementary particles constituting the nucleus of atoms. The neutron has no electric charge but has a spin and a magnetic moment. Neutron beams - like beams of X-rays, electrons or muons - are valuable tools for studying the multitude of materials that surround us in our daily lives (alloys, magnets, superconductors, polymers, colloids, proteins, biological systems, …). However, the way neutrons interact with matter is quite unique and, as a result, it can often reveal to us what is normally hidden. With Neutrons4Science you can discover one of the many types of neutron spectroscopy. The neutron also answers questions on the very foundations of physics, helping us to solve some of the great mysteries of the universe (Is the Grand Unified Theory valid? Is there a fifth fundamental force? ...) As an example, Neutrons4Science gives you insights to a brand new method of neutron spectroscopy that takes advantage of the quantum states of this light neutral particle. Neutrons4Science lets you experience neutron science through three interactive 3D animations: • ThALES: Use a neutron spectrometer (ILL ThALES) as if you were performing a real experiment. • Magnons: Discover the spin waves that exist inside magnetic materials and understand how ThALES can observe them. • GRANIT: Discover an innovative gravitational spectrometer (ILL GRANIT) based on neutron quantum states in a gravitational field. These three educational animations were developed with the help of scientists at the "Institut Laue-Langevin", one of the world's flagship facilities for neutron science. This project was funded by the ILL and the LPSC and developed by Ipter (out of business since 2015). neutron, ILL ThALES, neutron spectrometer, Magnons, gravitational spectrometer, GRANIT general public
vDiffraction: A serious game about diffraction and crystals

#### This game is a fun way to discover the world of crystals and their symmetries through diffraction. Crystals are all around us: in our environment (rocks and minerals, etc), in our bodies (sugar, bones, gallstones, etc.) and in technology (metals and alloys, silicon and quartz used for...

Scientific topics: crystallography

Keywords: game, diffraction, crystal diffraction, software

Resource type: game

vDiffraction: A serious game about diffraction and crystals https://pan-training.eu/materials/vdiffraction-a-serious-game-about-diffraction-and-crystals #### This game is a fun way to discover the world of crystals and their symmetries through diffraction. Crystals are all around us: in our environment (rocks and minerals, etc), in our bodies (sugar, bones, gallstones, etc.) and in technology (metals and alloys, silicon and quartz used for microelectronics, etc.). By successively discovering the diffraction of X-rays, neutrons and electrons, scientists in the twentieth century threw the door to the microscopic world wide open by demonstrating that crystals are made ​​up of atoms and molecules and explaining their structure. Crystals are characterised by the fact that their constituents are arranged in a highly ordered structure. This internal order and its symmetry is clearly visible in the diffraction patterns produced by any crystal. It is this symmetry which is also gives crystals their often amazing shapes, making them highly prized by rockhounds. Whether you are a senior scientist, a student, or just curious about science, vDiffraction is a serious game that will let you try your hand at crystal diffraction so that you can begin to understand how scientists identify the symmetry characteristics of a crystal. This is the first, crucial step towards understanding the atomic and molecular structure of a crystalline material, in other words what type of atoms and molecules make up the crystal and how they are organised. crystallography game, diffraction, crystal diffraction, software
Machine learning in electronic-structure theory

Machine Learning approaches are increasingly being used across many fields of science, with electronic structure theory being no exception. They offer novel approaches to age-old problems. In recent years they have been used in construction of trial wavefunctions, in computing Hamiltonians, and...

Keywords: machine learning, electronic-structure theory

Resource type: video

Machine learning in electronic-structure theory https://pan-training.eu/materials/machine-learning-in-electronic-structure-theory Machine Learning approaches are increasingly being used across many fields of science, with electronic structure theory being no exception. They offer novel approaches to age-old problems. In recent years they have been used in construction of trial wavefunctions, in computing Hamiltonians, and in direct calculation of properties and forces. These methods are highly versatile and computationally efficient, yet many questions regarding their interpretability and ability to extrapolate information remains unanswered. How are they being used in electronic structure theory today, and how do they fit into the bigger picture? Would electronic structure theory have looked anything different if it was conceived in the age of machine learning? This seminar seeks to answer these kinds of questions, and was originally given as a trial lecture at the Hylleraas Centre of Quantum Molecular Sciences at the University of Oslo. machine learning, electronic-structure theory
Seeing the chemistry in biology using neutron crystallography

New developments in macromolecular neutron crystallography have led to an increasing number of structures published over the last decade. Hydrogen atoms, normally invisible in most X-ray crystal structures, become visible in neutron structures. Using X-rays allows one to see structure, while...

Keywords: macromolecular neutron crystallography, biological macromolecules, neutron

Resource type: video, slides, scientific article

Seeing the chemistry in biology using neutron crystallography https://pan-training.eu/materials/seeing-the-chemistry-in-biology-using-neutron-crystallography New developments in macromolecular neutron crystallography have led to an increasing number of structures published over the last decade. Hydrogen atoms, normally invisible in most X-ray crystal structures, become visible in neutron structures. Using X-rays allows one to see structure, while neutrons allow one to reveal the chemistry inherent in these macromolecular structures. A number of surprising and sometimes controversial results have emerged from recent neutron structures; because it is difficult to see or predict hydrogen atoms in X-ray structures, when they are seen by neutrons they can be in unexpected locations with important chemical and biological consequences. Here we describe examples of chemistry seen with neutrons for the first time in biological macromolecules over the past few years. macromolecular neutron crystallography, biological macromolecules, neutron
Neutron crystallography to inform drug design targeting SARS-CoV-2 main protease

Talk from one of the ILL colloqia. See colloquia list at the bottom for other talks. COVID-19, caused by SARS-CoV-2, remains a global health threat after two years of the pandemic even with available vaccines and therapeutic options. The viral main protease (Mpro) is indispensable for the...

Keywords: COVID research, neutron, drug development, neutron crystallography

Resource type: video, slides

Neutron crystallography to inform drug design targeting SARS-CoV-2 main protease https://pan-training.eu/materials/neutron-crystallography-to-inform-drug-design-targeting-sars-cov-2-main-protease Talk from one of the ILL colloqia. See colloquia list at the bottom for other talks. COVID-19, caused by SARS-CoV-2, remains a global health threat after two years of the pandemic even with available vaccines and therapeutic options. The viral main protease (Mpro) is indispensable for the virus replication and thus is an important target for small-molecule antivirals. Computer-assisted and structure-based drug design strategies rely on atomic scale understanding of the target biomacromolecule traditionally derived from X-ray crystallographic data collected at cryogenic temperatures. Conventional protein X-ray crystallography is limited by possible cryo-artifacts and its inability to locate the functional hydrogen atoms crucial for understanding chemistry occurring in enzyme active sites. Neutrons are ideal probes to observe the protonation states of ionizable amino acids at near-physiological temperature, directly determining their electric charges – crucial information for drug design. Our room-temperature X-ray crystal structures of Mpro brought rapid insights into the reactivity of the catalytic cysteine, malleability of the active site, and binding modes with clinical protease inhibitors. The neutron crystal structures of ligand-free and inhibitor-bound Mpro were determined allowing the direct observation of protonation states of all residues in a coronavirus protein for the first time [1,2]. At rest, the catalytic Cys-His dyad exists in the reactive zwitterionic state (Fig. 1), with both Cys145 and His41 charged, instead of the anticipated neutral state. Covalent inhibitor binding results in modulation of the protonation states. This information was used to design nanomolar hybrid reversible covalent inhibitors with robust antiviral properties. High-throughput virtual screening, utilizing ORNL’s supercomputing capabilities, in conjunction with in vitro assays identified a lead noncovalent compound with sub-micromolar affinity. The neutron structure of Mpro in complex with the noncovalent inhibitor was used in a structure-activity relationship (SAR) study guided by virtual reality structure analysis to novel Mpro inhibitors with imporved affinity to the enzyme [3]. Our research is providing real-time data for atomistic design and discovery of Mpro inhibitors to combat the COVID-19 pandemic and prepare for future threats from pathogenic coronaviruses. [1] D.W. Kneller et al. Unusual zwitterionic catalytic site of SARS-CoV-2 main protease revealed by neutron crystallography. J. Biol. Chem.295, 17365-17373 (2020). [2] D.W. Kneller et al. Direct observation of protonation state modulation in SARS-CoV-2 main protease upon inhibitor binding with neutron crystallography. J. Med. Chem.64, 4991-5000 (2021). [3] D.W. Kneller et al. Structural, electronic and electrostatic determinants for inhibitor binding to subsites S1 and S2 in SARS-CoV-2 main protease. J. Med. Chem.64, 17366-17383 (2021). The authors acknowledge support by the National Virtual Biotechnology Laboratory, US Department of Energy. COVID research, neutron, drug development, neutron crystallography
PaNdata software catalogue

PaNdata software catalogue is a database of software used mainly for data analysis of neutron and photon experiments.

Scientific topics: photon and neutron technique, crystallography, imaging, macromolecular crystallography, nuclear resonant scattering, powder diffraction, ptychography, radiotherapy, small angle x-ray scattering, small angle inelastic scattering, single crystal diffraction, surface crystallography, tomography

Keywords: software, FAIR, catalogue

Resource type: tool

PaNdata software catalogue https://pan-training.eu/materials/pandata-software-catalogue PaNdata software catalogue is a database of software used mainly for data analysis of neutron and photon experiments. photon and neutron technique crystallography imaging macromolecular crystallography nuclear resonant scattering powder diffraction ptychography radiotherapy small angle x-ray scattering small angle inelastic scattering single crystal diffraction surface crystallography tomography software, FAIR, catalogue scientists neutron community Photon Community research data scientist