Density functional theoryDensity-functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases. Using this theory, the properties of a many-electron system can be determined by using functionals, i.e. functions of another function. In the case of DFT, these are functionals of the spatially dependent electron density.
Central processing unitA central processing unit (CPU)—also called a central processor or main processor—is the most important processor in a given computer. Its electronic circuitry executes instructions of a computer program, such as arithmetic, logic, controlling, and input/output (I/O) operations. This role contrasts with that of external components, such as main memory and I/O circuitry, and specialized coprocessors such as graphics processing units (GPUs). The form, design, and implementation of CPUs have changed over time, but their fundamental operation remains almost unchanged.
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.
CPU cacheA CPU cache is a hardware cache used by the central processing unit (CPU) of a computer to reduce the average cost (time or energy) to access data from the main memory. A cache is a smaller, faster memory, located closer to a processor core, which stores copies of the data from frequently used main memory locations. Most CPUs have a hierarchy of multiple cache levels (L1, L2, often L3, and rarely even L4), with different instruction-specific and data-specific caches at level 1.
CarbonCarbon () is a chemical element with the symbol C and atomic number 6. It is nonmetallic and tetravalent—its atom making four electrons available to form covalent chemical bonds. It belongs to group 14 of the periodic table. Carbon makes up about 0.025 percent of Earth's crust. Three isotopes occur naturally, ^12C and ^13C being stable, while ^14C is a radionuclide, decaying with a half-life of about 5,730 years. Carbon is one of the few elements known since antiquity.
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.
Molecular machineMolecular machines are a class of molecules typically described as an assembly of a discrete number of molecular components intended to produce mechanical movements in response to specific stimuli, mimicking macromolecular devices such as switches and motors. Naturally occurring or biological molecular machines are responsible for vital living processes such as DNA replication and ATP synthesis. Kinesins and ribosomes are examples of molecular machines, and they often take the form of multi-protein complexes.
PolyamorphismPolyamorphism is the ability of a substance to exist in several different amorphous modifications. It is analogous to the polymorphism of crystalline materials. Many amorphous substances can exist with different amorphous characteristics (e.g. polymers). However, polyamorphism requires two distinct amorphous states with a clear, discontinuous (first-order) phase transition between them. When such a transition occurs between two stable liquid states, a polyamorphic transition may also be referred to as a liquid–liquid phase transition.
Multi-core processorA multi-core processor is a microprocessor on a single integrated circuit with two or more separate processing units, called cores, each of which reads and executes program instructions. The instructions are ordinary CPU instructions (such as add, move data, and branch) but the single processor can run instructions on separate cores at the same time, increasing overall speed for programs that support multithreading or other parallel computing techniques.
Intel Core (microarchitecture)The Intel Core microarchitecture (provisionally referred to as Next Generation Micro-architecture, and developed as Merom) is a multi-core processor microarchitecture launched by Intel in mid-2006. It is a major evolution over the Yonah, the previous iteration of the P6 microarchitecture series which started in 1995 with Pentium Pro. It also replaced the NetBurst microarchitecture, which suffered from high power consumption and heat intensity due to an inefficient pipeline designed for high clock rate.
