Related papers: Analyses of protein cores reveal fundamental diffe…
The dense neutron-rich matter found in supernovae and neutron stars is expected to form complex nonuniform phases referred to as nuclear pasta. The pasta shapes depend on density, temperature and proton fraction and determine many transport…
The spectrum and scale of fluctuations in protein structures affect the range of cell phenomena, including stability of protein structures or their fragments, allosteric transitions and energy transfer. The study presents a…
A steadily growing computational power is employed to perform molecular dynamics simulations of biological macromolecules, which represents at the same time an immense opportunity and a formidable challenge. In fact, large amounts of data…
Integrative modeling enables structure determination for large macromolecular assemblies by combining data from multiple sources of experiment data with theoretical and computational predictions. Recent advancements in AI-based structure…
Molecular simulations of a nematic liquid crystal confined in cylinder geometry with homeotropic anchoring have been carried out. The core structure of a disclination line defect of strength +1 has been examined, and comparison made with…
Accurate structural analysis is essential to gain physical knowledge and understanding of atomic-scale processes in materials from atomistic simulations. However, traditional analysis methods often reach their limits when applied to…
Granular crystallisation is an important phenomenon whereby ordered packing structures form in granular matter under vibration. However, compared with the well-developed principles of crystallisation at the atomic scale, crystallisation in…
Protein corona formation and nanoparticle aggregation have been heavily discussed over the last years since the lack of fine-mapping of these two combined effects has hindered the targeted delivery evolution and the personalized…
Proteins are inherently multiscale physical systems whose functional properties emerge from coordinated structural organization across multiple spatial resolutions, ranging from atomic interactions to global fold topology. However, existing…
In this work we address the issue of whether the division of clusters in cool cores (CCs) and non-cool cores (NCCs) is due to a primordial difference or to how clusters evolve across cosmic time. Our first goal is to establish if spectra…
Spectroscopic techniques are essential tools for determining the structure of molecules. Different spectroscopic techniques, such as Nuclear magnetic resonance (NMR), Infrared spectroscopy, and Mass Spectrometry, provide insight into the…
Atomic-resolution imaging with scanning transmission electron microscopy is a powerful tool for characterizing the nanoscale structure of materials, in particular features such as defects, local strains, and symmetry-breaking distortions.…
We present an experiment on crystallization of packings of macroscopic granular spheres. This system is often considered to be a model for thermally driven atomic or colloidal systems. Cyclically shearing a packing of frictional spheres, we…
Electronic-structure theory is a strong pillar of materials science. Many different computer codes that employ different approaches are used by the community to solve various scientific problems. Still, the precision of different packages…
We consider multi-chain protein native structures and propose a criterion that determines whether two chains in the system are entangled or not. The criterion is based on the behavior observed by pulling at both temini of each chain…
The nature of pulsar is still unknown because of non-perturbative effects of the fundamental strong interaction, and different models of pulsar inner structures are then suggested, either conventional neutron stars or quark stars.…
Context: The formation of high-mass star-forming regions from their parental gas cloud and the subsequent fragmentation processes lie at the heart of star formation research. Aims: We aim to study the dynamical and fragmentation properties…
Quantum-chemical fragmentation methods offer an efficient approach for the treatment of large proteins, in particular if local target quantities such as protein--ligand interaction energies, enzymatic reaction energies, or spectroscopic…
An algorithm is developed for structure identification of amorphous carbonaceous nanomaterials with a joint x-ray and neutron diffraction data analysis, using the data on the chemical composition of the sample from other diagnostics. The…
A commonly recurring problem in structural protein studies, is the determination of all heavy atom positions from the knowledge of the central alpha-carbon coordinates. We employ advances in virtual reality to address the problem. The…