Binary relationIn mathematics, a binary relation associates elements of one set, called the domain, with elements of another set, called the codomain. A binary relation over sets X and Y is a new set of ordered pairs (x, y) consisting of elements x in X and y in Y. It is a generalization of the more widely understood idea of a unary function. It encodes the common concept of relation: an element x is related to an element y, if and only if the pair (x, y) belongs to the set of ordered pairs that defines the binary relation.
Molecular modellingMolecular modelling encompasses all methods, theoretical and computational, used to model or mimic the behaviour of molecules. The methods are used in the fields of computational chemistry, drug design, computational biology and materials science to study molecular systems ranging from small chemical systems to large biological molecules and material assemblies. The simplest calculations can be performed by hand, but inevitably computers are required to perform molecular modelling of any reasonably sized system.
Molecular dynamicsMolecular dynamics (MD) is a computer simulation method for analyzing the physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a fixed period of time, giving a view of the dynamic "evolution" of the system. In the most common version, the trajectories of atoms and molecules are determined by numerically solving Newton's equations of motion for a system of interacting particles, where forces between the particles and their potential energies are often calculated using interatomic potentials or molecular mechanical force fields.
Valence bond theoryIn chemistry, valence bond (VB) theory is one of the two basic theories, along with molecular orbital (MO) theory, that were developed to use the methods of quantum mechanics to explain chemical bonding. It focuses on how the atomic orbitals of the dissociated atoms combine to give individual chemical bonds when a molecule is formed. In contrast, molecular orbital theory has orbitals that cover the whole molecule. In 1916, G. N. Lewis proposed that a chemical bond forms by the interaction of two shared bonding electrons, with the representation of molecules as Lewis structures.
End groupEnd groups are an important aspect of polymer synthesis and characterization. In polymer chemistry, they are functional groups that are at the very ends of a macromolecule or oligomer (IUPAC). In polymer synthesis, like condensation polymerization and free-radical types of polymerization, end-groups are commonly used and can be analyzed by nuclear magnetic resonance (NMR) to determine the average length of the polymer. Other methods for characterization of polymers where end-groups are used are mass spectrometry and vibrational spectrometry, like infrared and raman spectroscopy.
Resonance (chemistry)In chemistry, resonance, also called mesomerism, is a way of describing bonding in certain molecules or polyatomic ions by the combination of several contributing structures (or forms, also variously known as resonance structures or canonical structures) into a resonance hybrid (or hybrid structure) in valence bond theory. It has particular value for analyzing delocalized electrons where the bonding cannot be expressed by one single Lewis structure.
Molecular design softwareMolecular design software is notable software for molecular modeling, that provides special support for developing molecular models de novo. In contrast to the usual molecular modeling programs, such as for molecular dynamics and quantum chemistry, such software directly supports the aspects related to constructing molecular models, including: Molecular graphics interactive molecular drawing and conformational editing building polymeric molecules, crystals, and solvated systems partial charges development g
Pi-interactionIn chemistry, π-effects or π-interactions are a type of non-covalent interaction that involves π systems. Just like in an electrostatic interaction where a region of negative charge interacts with a positive charge, the electron-rich π system can interact with a metal (cationic or neutral), an anion, another molecule and even another π system. Non-covalent interactions involving π systems are pivotal to biological events such as protein-ligand recognition.
Ternary relationIn mathematics, a ternary relation or triadic relation is a finitary relation in which the number of places in the relation is three. Ternary relations may also be referred to as 3-adic, 3-ary, 3-dimensional, or 3-place. Just as a binary relation is formally defined as a set of pairs, i.e. a subset of the Cartesian product A × B of some sets A and B, so a ternary relation is a set of triples, forming a subset of the Cartesian product A × B × C of three sets A, B and C.
Homogeneous relationIn mathematics, a homogeneous relation (also called endorelation) on a set X is a binary relation between X and itself, i.e. it is a subset of the Cartesian product X × X. This is commonly phrased as "a relation on X" or "a (binary) relation over X". An example of a homogeneous relation is the relation of kinship, where the relation is between people. Common types of endorelations include orders, graphs, and equivalences. Specialized studies of order theory and graph theory have developed understanding of endorelations.
