Related papers: Analyses of protein cores reveal fundamental diffe…
A comparative classification scheme provides a good basis for several approaches to understand proteins, including prediction of relations between their structure and biological function. But it remains a challenge to combine a…
Predicting the structure of multi-protein complexes is a grand challenge in biochemistry, with major implications for basic science and drug discovery. Computational structure prediction methods generally leverage pre-defined structural…
We present an analysis of the effects of global topology on the structural stability of folded proteins in thermal equilibrium with a heat bath. For a large class of single domain proteins, we computed the harmonic spectrum within the…
Theoretical studies of the physical processes guiding the formation and evolution of galaxies and galaxy clusters in the X-ray are mainly based on the results of numerical hydrodynamical N-body simulations, which in turn are often directly…
Machine learning algorithms based on artificial neural networks have proven very useful for a variety of classification problems. Here we apply them to a well-known problem in crystallography, namely the classification of X-ray diffraction…
Recent theoretical work has established the presence of hidden spin and orbital textures in non-magnetic materials with inversion symmetry. Here, we propose that these textures can be detected by nuclear magnetic resonance (NMR)…
Results from a large sample of hydrodynamical/N-body simulations of galaxy clusters in a LCDM cosmology are used to simulate cluster X-ray observations as expected from Chandra observations. The physical modeling of the gas includes…
Aims: We aim to simulate radial profiles of molecular abundances and the gas temperature in cold and heavily shielded starless cores by combining chemical and radiative transfer models. Methods: A determination of the dust temperature in a…
Ever since the disorder of proteins is the main cause for many diseases. As compared with other disorders, the major reason that causes disease is of structural inability of many proteins. The potentially imminent availability of recent…
The ability to control the crystallization behaviour (including its absence) of particles, be they biomolecules such as globular proteins, inorganic colloids, nanoparticles, or metal atoms in an alloy, is of both fundamental and…
Inside a cell, heterotypic proteins assemble in inhomogeneous, crowded systems where the abundance of these proteins vary with cell types. While some protein complexes form putative structures that can be visualized with imaging, there are…
Folding and aggregation of proteins, the interaction between proteins and membranes, as well as the adsorption of organic soft matter to inorganic solid substrates belong to the most interesting challenges in understanding structure and…
We present the first detailed classification of the structures of Class 0 cores in a high resolution simulation of a giant molecular cloud. The simulated cloud contains 10^4 solar masses and produces over 350 cores which allows for…
Several materials, such as rocks, powders and molecules, are multi-component systems. However, compared to single-component systems, it is difficult to understand the physical component. In this study, as a coarse-grained model for powders…
Dynamical signatures are known to precede jamming in hard-particle systems, but static structural signatures have proven more elusive. The observation that compressing hard-particle packings towards jamming causes growing hyperuniformity…
Atomistic (atom-scale) and coarse-grained (meso-scale) simulations of structure and dynamics of poly-isoprene melts are compared. The local structure and chain packing is mainly determined by the atomistic details of the polymer…
We describe a model for the thermal and dynamical equilibrium of starless cores that includes the radiative transfer of the gas and dust and simple CO chemistry. The model shows that the structure and behavior of the cores is significantly…
Context. In the cooling process of a non-accreting neutron star, the composition and properties of the crust are thought to be fixed at the finite temperature where nuclear reactions fall out of equilibrium. A lower estimation for this…
Efficient heuristics have predicted many functional materials such as high-temperature superconducting hydrides, while inorganic structural chemistry explains why and how the crystal structures are stabilized. Here we develop the paired…
What are the molecular mechanisms that dictate protein-protein binding stability and whether those are related to the ones behind protein fold stability are still largely open questions. Indeed, despite many past efforts, we still lack…