Protein structureProtein structure is the three-dimensional arrangement of atoms in an amino acid-chain molecule. Proteins are polymers - specifically polypeptides - formed from sequences of amino acids, which are the monomers of the polymer. A single amino acid monomer may also be called a residue, which indicates a repeating unit of a polymer. Proteins form by amino acids undergoing condensation reactions, in which the amino acids lose one water molecule per reaction in order to attach to one another with a peptide bond.
Graph drawingGraph drawing is an area of mathematics and computer science combining methods from geometric graph theory and information visualization to derive two-dimensional depictions of graphs arising from applications such as social network analysis, cartography, linguistics, and bioinformatics. A drawing of a graph or network diagram is a pictorial representation of the vertices and edges of a graph. This drawing should not be confused with the graph itself: very different layouts can correspond to the same graph.
Recurrent neural networkA recurrent neural network (RNN) is one of the two broad types of artificial neural network, characterized by direction of the flow of information between its layers. In contrast to uni-directional feedforward neural network, it is a bi-directional artificial neural network, meaning that it allows the output from some nodes to affect subsequent input to the same nodes. Their ability to use internal state (memory) to process arbitrary sequences of inputs makes them applicable to tasks such as unsegmented, connected handwriting recognition or speech recognition.
Graph databaseA graph database (GDB) is a database that uses graph structures for semantic queries with nodes, edges, and properties to represent and store data. A key concept of the system is the graph (or edge or relationship). The graph relates the data items in the store to a collection of nodes and edges, the edges representing the relationships between the nodes. The relationships allow data in the store to be linked together directly and, in many cases, retrieved with one operation.
Biomolecular structureBiomolecular structure is the intricate folded, three-dimensional shape that is formed by a molecule of protein, DNA, or RNA, and that is important to its function. The structure of these molecules may be considered at any of several length scales ranging from the level of individual atoms to the relationships among entire protein subunits. This useful distinction among scales is often expressed as a decomposition of molecular structure into four levels: primary, secondary, tertiary, and quaternary.
Nucleic acid secondary structureNucleic acid secondary structure is the basepairing interactions within a single nucleic acid polymer or between two polymers. It can be represented as a list of bases which are paired in a nucleic acid molecule. The secondary structures of biological DNAs and RNAs tend to be different: biological DNA mostly exists as fully base paired double helices, while biological RNA is single stranded and often forms complex and intricate base-pairing interactions due to its increased ability to form hydrogen bonds stemming from the extra hydroxyl group in the ribose sugar.
Protein secondary structureProtein secondary structure is the local spatial conformation of the polypeptide backbone excluding the side chains. The two most common secondary structural elements are alpha helices and beta sheets, though beta turns and omega loops occur as well. Secondary structure elements typically spontaneously form as an intermediate before the protein folds into its three dimensional tertiary structure. Secondary structure is formally defined by the pattern of hydrogen bonds between the amino hydrogen and carboxyl oxygen atoms in the peptide backbone.
Protein foldingProtein folding is the physical process where a protein chain is translated into its native three-dimensional structure, typically a "folded" conformation, by which the protein becomes biologically functional. Via an expeditious and reproducible process, a polypeptide folds into its characteristic three-dimensional structure from a random coil. Each protein exists first as an unfolded polypeptide or random coil after being translated from a sequence of mRNA into a linear chain of amino acids.
Graph (discrete mathematics)In discrete mathematics, and more specifically in graph theory, a graph is a structure amounting to a set of objects in which some pairs of the objects are in some sense "related". The objects correspond to mathematical abstractions called vertices (also called nodes or points) and each of the related pairs of vertices is called an edge (also called link or line). Typically, a graph is depicted in diagrammatic form as a set of dots or circles for the vertices, joined by lines or curves for the edges.
Mixed graphIn graph theory, a mixed graph G = (V, E, A) is a graph consisting of a set of vertices V, a set of (undirected) edges E, and a set of directed edges (or arcs) A. Consider adjacent vertices . A directed edge, called an arc, is an edge with an orientation and can be denoted as or (note that is the tail and is the head of the arc). Also, an undirected edge, or edge, is an edge with no orientation and can be denoted as or . For the purpose of our application example we will not be considering loops or multiple edges of mixed graphs.
Protein tertiary structureProtein tertiary structure is the three dimensional shape of a protein. The tertiary structure will have a single polypeptide chain "backbone" with one or more protein secondary structures, the protein domains. Amino acid side chains may interact and bond in a number of ways. The interactions and bonds of side chains within a particular protein determine its tertiary structure. The protein tertiary structure is defined by its atomic coordinates. These coordinates may refer either to a protein domain or to the entire tertiary structure.
Graph (abstract data type)In computer science, a graph is an abstract data type that is meant to implement the undirected graph and directed graph concepts from the field of graph theory within mathematics. A graph data structure consists of a finite (and possibly mutable) set of vertices (also called nodes or points), together with a set of unordered pairs of these vertices for an undirected graph or a set of ordered pairs for a directed graph. These pairs are known as edges (also called links or lines), and for a directed graph are also known as edges but also sometimes arrows or arcs.
Nucleic acid tertiary structureNucleic acid tertiary structure is the three-dimensional shape of a nucleic acid polymer. RNA and DNA molecules are capable of diverse functions ranging from molecular recognition to catalysis. Such functions require a precise three-dimensional structure. While such structures are diverse and seemingly complex, they are composed of recurring, easily recognizable tertiary structural motifs that serve as molecular building blocks. Some of the most common motifs for RNA and DNA tertiary structure are described below, but this information is based on a limited number of solved structures.
Graph embeddingIn topological graph theory, an embedding (also spelled imbedding) of a graph on a surface is a representation of on in which points of are associated with vertices and simple arcs (homeomorphic images of ) are associated with edges in such a way that: the endpoints of the arc associated with an edge are the points associated with the end vertices of no arcs include points associated with other vertices, two arcs never intersect at a point which is interior to either of the arcs. Here a surface is a compact, connected -manifold.
Cayley graphIn mathematics, a Cayley graph, also known as a Cayley color graph, Cayley diagram, group diagram, or color group, is a graph that encodes the abstract structure of a group. Its definition is suggested by Cayley's theorem (named after Arthur Cayley), and uses a specified set of generators for the group. It is a central tool in combinatorial and geometric group theory. The structure and symmetry of Cayley graphs makes them particularly good candidates for constructing families of expander graphs.
Signed graphIn the area of graph theory in mathematics, a signed graph is a graph in which each edge has a positive or negative sign. A signed graph is balanced if the product of edge signs around every cycle is positive. The name "signed graph" and the notion of balance appeared first in a mathematical paper of Frank Harary in 1953. Dénes Kőnig had already studied equivalent notions in 1936 under a different terminology but without recognizing the relevance of the sign group.
Types of artificial neural networksThere are many types of artificial neural networks (ANN). Artificial neural networks are computational models inspired by biological neural networks, and are used to approximate functions that are generally unknown. Particularly, they are inspired by the behaviour of neurons and the electrical signals they convey between input (such as from the eyes or nerve endings in the hand), processing, and output from the brain (such as reacting to light, touch, or heat). The way neurons semantically communicate is an area of ongoing research.
Language modelA language model is a probabilistic model of a natural language that can generate probabilities of a series of words, based on text corpora in one or multiple languages it was trained on. Large language models, as their most advanced form, are a combination of feedforward neural networks and transformers. They have superseded recurrent neural network-based models, which had previously superseded the pure statistical models, such as word n-gram language model.
HypergraphIn mathematics, a hypergraph is a generalization of a graph in which an edge can join any number of vertices. In contrast, in an ordinary graph, an edge connects exactly two vertices. Formally, a directed hypergraph is a pair , where is a set of elements called nodes, vertices, points, or elements and is a set of pairs of subsets of . Each of these pairs is called an edge or hyperedge; the vertex subset is known as its tail or domain, and as its head or codomain. The order of a hypergraph is the number of vertices in .
Graph theoryIn mathematics, graph theory is the study of graphs, which are mathematical structures used to model pairwise relations between objects. A graph in this context is made up of vertices (also called nodes or points) which are connected by edges (also called links or lines). A distinction is made between undirected graphs, where edges link two vertices symmetrically, and directed graphs, where edges link two vertices asymmetrically. Graphs are one of the principal objects of study in discrete mathematics.
