3D modelingIn 3D computer graphics, 3D modeling is the process of developing a mathematical coordinate-based representation of any surface of an object (inanimate or living) in three dimensions via specialized software by manipulating edges, vertices, and polygons in a simulated 3D space. Three-dimensional (3D) models represent a physical body using a collection of points in 3D space, connected by various geometric entities such as triangles, lines, curved surfaces, etc.
Data and information visualizationData and information visualization (data viz or info viz) is the practice of designing and creating easy-to-communicate and easy-to-understand graphic or visual representations of a large amount of complex quantitative and qualitative data and information with the help of static, dynamic or interactive visual items.
Geometric primitiveIn vector computer graphics, CAD systems, and geographic information systems, geometric primitive (or prim) is the simplest (i.e. 'atomic' or irreducible) geometric shape that the system can handle (draw, store). Sometimes the subroutines that draw the corresponding objects are called "geometric primitives" as well. The most "primitive" primitives are point and straight line segment, which were all that early vector graphics systems had. In constructive solid geometry, primitives are simple geometric shapes such as a cube, cylinder, sphere, cone, pyramid, torus.
Scientific visualizationScientific visualization (also spelled scientific visualisation) is an interdisciplinary branch of science concerned with the visualization of scientific phenomena. It is also considered a subset of computer graphics, a branch of computer science. The purpose of scientific visualization is to graphically illustrate scientific data to enable scientists to understand, illustrate, and glean insight from their data.
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.
Output deviceAn output device is a piece of computer hardware that converts information into a human-perceptible form or, historically, into a physical machine-readable form for use with other non-computerized equipment. It can be text, graphics, tactile, audio, or video. Examples include monitors, printers, speakers, headphones, projectors, GPS devices, optical mark readers, and braille readers.
Molecular orbital diagramA molecular orbital diagram, or MO diagram, is a qualitative descriptive tool explaining chemical bonding in molecules in terms of molecular orbital theory in general and the linear combination of atomic orbitals (LCAO) method in particular. A fundamental principle of these theories is that as atoms bond to form molecules, a certain number of atomic orbitals combine to form the same number of molecular orbitals, although the electrons involved may be redistributed among the orbitals.
Molecular geometryMolecular geometry is the three-dimensional arrangement of the atoms that constitute a molecule. It includes the general shape of the molecule as well as bond lengths, bond angles, torsional angles and any other geometrical parameters that determine the position of each atom. Molecular geometry influences several properties of a substance including its reactivity, polarity, phase of matter, color, magnetism and biological activity. The angles between bonds that an atom forms depend only weakly on the rest of molecule, i.
Methyl groupIn organic chemistry, a methyl group is an alkyl derived from methane, containing one carbon atom bonded to three hydrogen atoms, having chemical formula . In formulas, the group is often abbreviated as Me. This hydrocarbon group occurs in many organic compounds. It is a very stable group in most molecules. While the methyl group is usually part of a larger molecule, bounded to the rest of the molecule by a single covalent bond (), it can be found on its own in any of three forms: methanide anion (), methylium cation () or methyl radical (CH3•).
Heterocyclic compoundA heterocyclic compound or ring structure is a cyclic compound that has atoms of at least two different elements as members of its ring(s). Heterocyclic organic chemistry is the branch of organic chemistry dealing with the synthesis, properties, and applications of organic heterocycles. Examples of heterocyclic compounds include all of the nucleic acids, the majority of drugs, most biomass (cellulose and related materials), and many natural and synthetic dyes. More than half of known compounds are heterocycles.
