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
Model selectionModel selection is the task of selecting a model from among various candidates on the basis of performance criterion to choose the best one. In the context of learning, this may be the selection of a statistical model from a set of candidate models, given data. In the simplest cases, a pre-existing set of data is considered. However, the task can also involve the design of experiments such that the data collected is well-suited to the problem of model selection.
Statistical modelA statistical model is a mathematical model that embodies a set of statistical assumptions concerning the generation of sample data (and similar data from a larger population). A statistical model represents, often in considerably idealized form, the data-generating process. When referring specifically to probabilities, the corresponding term is probabilistic model. A statistical model is usually specified as a mathematical relationship between one or more random variables and other non-random variables.
SimulationA simulation is the imitation of the operation of a real-world process or system over time. Simulations require the use of models; the model represents the key characteristics or behaviors of the selected system or process, whereas the simulation represents the evolution of the model over time. Often, computers are used to execute the simulation. Simulation is used in many contexts, such as simulation of technology for performance tuning or optimizing, safety engineering, testing, training, education, and video games.
Rolling resistanceRolling resistance, sometimes called rolling friction or rolling drag, is the force resisting the motion when a body (such as a ball, tire, or wheel) rolls on a surface. It is mainly caused by non-elastic effects; that is, not all the energy needed for deformation (or movement) of the wheel, roadbed, etc., is recovered when the pressure is removed. Two forms of this are hysteresis losses (see below), and permanent (plastic) deformation of the object or the surface (e.g. soil).
Marine plastic pollutionMarine plastic pollution (or plastic pollution in the ocean) is a type of marine pollution by plastics, ranging in size from large original material such as bottles and bags, down to microplastics formed from the fragmentation of plastic material. Marine debris is mainly discarded human rubbish which floats on, or is suspended in the ocean. Eighty percent of marine debris is plastic. Microplastics and nanoplastics result from the breakdown or photodegradation of plastic waste in surface waters, rivers or oceans.
Statistical hypothesis testingA statistical hypothesis test is a method of statistical inference used to decide whether the data at hand sufficiently support a particular hypothesis. Hypothesis testing allows us to make probabilistic statements about population parameters. While hypothesis testing was popularized early in the 20th century, early forms were used in the 1700s. The first use is credited to John Arbuthnot (1710), followed by Pierre-Simon Laplace (1770s), in analyzing the human sex ratio at birth; see .
Polycrystalline siliconPolycrystalline silicon, or multicrystalline silicon, also called polysilicon, poly-Si, or mc-Si, is a high purity, polycrystalline form of silicon, used as a raw material by the solar photovoltaic and electronics industry. Polysilicon is produced from metallurgical grade silicon by a chemical purification process, called the Siemens process. This process involves distillation of volatile silicon compounds, and their decomposition into silicon at high temperatures. An emerging, alternative process of refinement uses a fluidized bed reactor.
Coarse-grained modelingCoarse-grained modeling, coarse-grained models, aim at simulating the behaviour of complex systems using their coarse-grained (simplified) representation. Coarse-grained models are widely used for molecular modeling of biomolecules at various granularity levels. A wide range of coarse-grained models have been proposed. They are usually dedicated to computational modeling of specific molecules: proteins, nucleic acids, lipid membranes, carbohydrates or water.
Interatomic potentialInteratomic potentials are mathematical functions to calculate the potential energy of a system of atoms with given positions in space. Interatomic potentials are widely used as the physical basis of molecular mechanics and molecular dynamics simulations in computational chemistry, computational physics and computational materials science to explain and predict materials properties.
