Docking (molecular)In the field of molecular modeling, docking is a method which predicts the preferred orientation of one molecule to a second when a ligand and a target are bound to each other to form a stable complex. Knowledge of the preferred orientation in turn may be used to predict the strength of association or binding affinity between two molecules using, for example, scoring functions. The associations between biologically relevant molecules such as proteins, peptides, nucleic acids, carbohydrates, and lipids play a central role in signal transduction.
Non-covalent interactionIn chemistry, a non-covalent interaction differs from a covalent bond in that it does not involve the sharing of electrons, but rather involves more dispersed variations of electromagnetic interactions between molecules or within a molecule. The chemical energy released in the formation of non-covalent interactions is typically on the order of 1–5 kcal/mol (1000–5000 calories per 6.02 molecules). Non-covalent interactions can be classified into different categories, such as electrostatic, π-effects, van der Waals forces, and hydrophobic effects.
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
Ligand (biochemistry)In biochemistry and pharmacology, a ligand is a substance that forms a complex with a biomolecule to serve a biological purpose. The etymology stems from Latin ligare, which means 'to bind'. In protein-ligand binding, the ligand is usually a molecule which produces a signal by binding to a site on a target protein. The binding typically results in a change of conformational isomerism (conformation) of the target protein. In DNA-ligand binding studies, the ligand can be a small molecule, ion, or protein which binds to the DNA double helix.
Intrinsically disordered proteinsIn molecular biology, an intrinsically disordered protein (IDP) is a protein that lacks a fixed or ordered three-dimensional structure, typically in the absence of its macromolecular interaction partners, such as other proteins or RNA. IDPs range from fully unstructured to partially structured and include random coil, molten globule-like aggregates, or flexible linkers in large multi-domain proteins. They are sometimes considered as a separate class of proteins along with globular, fibrous and membrane proteins.
Thermal energyThe term "thermal energy" is used loosely in various contexts in physics and engineering. It can refer to several different well-defined physical concepts. These include the internal energy or enthalpy of a body of matter and radiation; heat, defined as a type of energy transfer (as is thermodynamic work); and the characteristic energy of a degree of freedom, , in a system that is described in terms of its microscopic particulate constituents (where denotes temperature and denotes the Boltzmann constant).
Super-resolution imagingSuper-resolution imaging (SR) is a class of techniques that enhance (increase) the of an imaging system. In optical SR the diffraction limit of systems is transcended, while in geometrical SR the resolution of digital is enhanced. In some radar and sonar imaging applications (e.g. magnetic resonance imaging (MRI), high-resolution computed tomography), subspace decomposition-based methods (e.g. MUSIC) and compressed sensing-based algorithms (e.g., SAMV) are employed to achieve SR over standard periodogram algorithm.
Kinetic theory of gasesThe kinetic theory of gases is a simple, historically significant classical model of the thermodynamic behavior of gases, with which many principal concepts of thermodynamics were established. The model describes a gas as a large number of identical submicroscopic particles (atoms or molecules), all of which are in constant, rapid, random motion. Their size is assumed to be much smaller than the average distance between the particles. The particles undergo random elastic collisions between themselves and with the enclosing walls of the container.
Perpetual motionPerpetual motion is the motion of bodies that continues forever in an unperturbed system. A perpetual motion machine is a hypothetical machine that can do work infinitely without an external energy source. This kind of machine is impossible, as it would violate either the first or second law of thermodynamics, or both. These laws of thermodynamics apply regardless of the size of the system.
Key sizeIn cryptography, key size, key length, or key space refer to the number of bits in a key used by a cryptographic algorithm (such as a cipher). Key length defines the upper-bound on an algorithm's security (i.e. a logarithmic measure of the fastest known attack against an algorithm), because the security of all algorithms can be violated by brute-force attacks. Ideally, the lower-bound on an algorithm's security is by design equal to the key length (that is, the algorithm's design does not detract from the degree of security inherent in the key length).
