Human noroviruses (HuNoVs) cause sporadic and epidemic viral gastroenteritis worldwide. The GII.4 variants are responsible for most HuNoV infections, and GII.4 virus-like particles (VLPs) are being used in vaccine development. The atomic structure of the
Medium- and high-entropy alloys (M/HEAs) mix several principal elements with near-equiatomic composition and represent a model-shift strategy for designing previously unknown materials in metallurgy1–8, catalysis9–14 and other fields15–18. One of the
Notes 1. The IUPAP does not appear to have a formal definition of a cluster. Johnston [20] suggests the following ‘physics’ definition of clusters: I will take the term cluster to mean an aggregate of a countable number (2–10n, where n can be as high as 6 or 7) of particles (...
To implement the federated random split under the constraint of consistent mapping of identical structures without online communication a hashing function can be used, for example SHA256 [17]. Hashing functions map their input consistently to an integer space (e.g. 256-bit) in a pseudo-random w...
Antibodies currently represent the most valuable category of biopharmaceuticals for both diagnostic and therapeutic applications. They are a class of Y-shaped proteins capable of specifically recognizing and binding to a virtually infinite number of antigens. Being able to identify the antigen-binding res...
The cutoff for H-bonds was a minimum of 3 Å between appropriate atoms. The size of the binding pocket was measured using the Docking Simulation Module in Sybyl. The secondary structures of TaOMT2 as well as the mutant proteins were determined using Biopolymer Display Module in Sybyl. The ...
Owing to the large number of atoms in a biomolecule, an MD simulation is usually computational costly. To expedite drug screening, less accurate but computationally efficient MM force field, such as Merck Molecular Force Fields (MMFF), are generally used (Bret et al., 2000; Cheng et al., ...
which the class has been studied. Thus, the apparent diversity of carbohydrates in the various taxonomic classes reflects to a large part the information bias in the published literature, and this situation must be kept in mind when making conclusions based on the distributions of properties ...
In the clades of animals that diverged from the bony fish, a group of Mas-related G-protein-coupled receptors (MRGPRs) evolved that have an active role in itch and allergic signals1,2. As an MRGPR, MRGPRX2 is known to sense basic secretagogues (agents that promote secretion) and is...
Representations of the input data are critical for the success of deep learning approaches. In the case of proteins, the most complete description is the full Cartesian coordinates of all of the atoms, but these are transformed by rotation and hence not optimal for predicting rotationally invariant...