Linear combination of atomic orbitalsA linear combination of atomic orbitals or LCAO is a quantum superposition of atomic orbitals and a technique for calculating molecular orbitals in quantum chemistry. In quantum mechanics, electron configurations of atoms are described as wavefunctions. In a mathematical sense, these wave functions are the basis set of functions, the basis functions, which describe the electrons of a given atom. In chemical reactions, orbital wavefunctions are modified, i.e.
Protein structure predictionProtein structure prediction is the inference of the three-dimensional structure of a protein from its amino acid sequence—that is, the prediction of its secondary and tertiary structure from primary structure. Structure prediction is different from the inverse problem of protein design. Protein structure prediction is one of the most important goals pursued by computational biology; and it is important in medicine (for example, in drug design) and biotechnology (for example, in the design of novel enzymes).
KnowledgeKnowledge is a form of awareness or familiarity. It is often understood as awareness of facts or as practical skills, and may also mean familiarity with objects or situations. Knowledge of facts, also called propositional knowledge, is often defined as true belief that is distinct from opinion or guesswork by virtue of justification. While there is wide agreement among philosophers that propositional knowledge is a form of true belief, many controversies in philosophy focus on justification.
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.
PharmacophoreIn medicinal chemistry and molecular biology, a pharmacophore is an abstract description of molecular features that are necessary for molecular recognition of a ligand by a biological macromolecule. IUPAC defines a pharmacophore to be "an ensemble of steric and electronic features that is necessary to ensure the optimal supramolecular interactions with a specific biological target and to trigger (or block) its biological response". A pharmacophore model explains how structurally diverse ligands can bind to a common receptor site.
Common knowledgeCommon knowledge is knowledge that is publicly known by everyone or nearly everyone, usually with reference to the community in which the knowledge is referenced. Common knowledge can be about a broad range of subjects, such as science, literature, history, or entertainment. Since individuals often have different knowledge bases, common knowledge can vary and may sometimes take large-scale studies to know for certain what is common knowledge amongst large groups of people. Often, common knowledge does not need to be cited.
Declarative knowledgeDeclarative knowledge is an awareness of facts that can be expressed using declarative sentences, like knowing that Princess Diana died in 1997. It is also called theoretical knowledge, descriptive knowledge, propositional knowledge, and knowledge-that. It is not restricted to one specific use or purpose and can be stored in books or on computers. Epistemology is the main discipline studying declarative knowledge. Among other things, it studies the essential components of declarative knowledge.
Chemical engineerIn the field of engineering, a chemical engineer is a professional, equipped with the knowledge of chemical engineering, who works principally in the chemical industry to convert basic raw materials into a variety of products and deals with the design and operation of plants and equipment.MobyDick Dictionary of Engineering", McGraw-Hill, 2nd Ed.
Chemical elementA chemical element is a chemical substance that cannot be broken down into other substances. The basic particle that constitutes a chemical element is the atom, and each chemical element is distinguished by the number of protons in the nuclei of its atoms, known as its atomic number. For example, oxygen has an atomic number of 8, meaning that each oxygen atom has 8 protons in its nucleus. This is in contrast to chemical compounds and mixtures, which contain atoms with more than one atomic number.
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.
Simplified molecular-input line-entry systemThe simplified molecular-input line-entry system (SMILES) is a specification in the form of a line notation for describing the structure of chemical species using short ASCII strings. SMILES strings can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the molecules. The original SMILES specification was initiated in the 1980s. It has since been modified and extended. In 2007, an open standard called OpenSMILES was developed in the open source chemistry community.
Organic chemistryOrganic chemistry is a subdiscipline within chemistry involving the scientific study of the structure, properties, and reactions of organic compounds and organic materials, i.e., matter in its various forms that contain carbon atoms. Study of structure determines their structural formula. Study of properties includes physical and chemical properties, and evaluation of chemical reactivity to understand their behavior.
