Molecular dynamicsMolecular dynamics (MD) is a computer simulation method for analyzing the physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a fixed period of time, giving a view of the dynamic "evolution" of the system. In the most common version, the trajectories of atoms and molecules are determined by numerically solving Newton's equations of motion for a system of interacting particles, where forces between the particles and their potential energies are often calculated using interatomic potentials or molecular mechanical force fields.
Rigid bodyIn physics, a rigid body, also known as a rigid object, is a solid body in which deformation is zero or negligible. The distance between any two given points on a rigid body remains constant in time regardless of external forces or moments exerted on it. A rigid body is usually considered as a continuous distribution of mass. In the study of special relativity, a perfectly rigid body does not exist; and objects can only be assumed to be rigid if they are not moving near the speed of light.
Rigid rotorIn rotordynamics, the rigid rotor is a mechanical model of rotating systems. An arbitrary rigid rotor is a 3-dimensional rigid object, such as a top. To orient such an object in space requires three angles, known as Euler angles. A special rigid rotor is the linear rotor requiring only two angles to describe, for example of a diatomic molecule. More general molecules are 3-dimensional, such as water (asymmetric rotor), ammonia (symmetric rotor), or methane (spherical rotor).
Rigid body dynamicsIn the physical science of dynamics, rigid-body dynamics studies the movement of systems of interconnected bodies under the action of external forces. The assumption that the bodies are rigid (i.e. they do not deform under the action of applied forces) simplifies analysis, by reducing the parameters that describe the configuration of the system to the translation and rotation of reference frames attached to each body. This excludes bodies that display fluid, highly elastic, and plastic behavior.
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.
Computational chemistryComputational chemistry is a branch of chemistry that uses computer simulation to assist in solving chemical problems. It uses methods of theoretical chemistry, incorporated into computer programs, to calculate the structures and properties of molecules, groups of molecules, and solids. It is essential because, apart from relatively recent results concerning the hydrogen molecular ion (dihydrogen cation, see references therein for more details), the quantum many-body problem cannot be solved analytically, much less in closed form.
Euler's equations (rigid body dynamics)In classical mechanics, Euler's rotation equations are a vectorial quasilinear first-order ordinary differential equation describing the rotation of a rigid body, using a rotating reference frame with angular velocity ω whose axes are fixed to the body. Their general vector form is where M is the applied torques and I is the inertia matrix. The vector is the angular acceleration. Again, note that all quantities are defined in the rotating reference frame.
Risk aversionIn economics and finance, risk aversion is the tendency of people to prefer outcomes with low uncertainty to those outcomes with high uncertainty, even if the average outcome of the latter is equal to or higher in monetary value than the more certain outcome. Risk aversion explains the inclination to agree to a situation with a more predictable, but possibly lower payoff, rather than another situation with a highly unpredictable, but possibly higher payoff.
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.
Poinsot's ellipsoidIn classical mechanics, Poinsot's construction (after Louis Poinsot) is a geometrical method for visualizing the torque-free motion of a rotating rigid body, that is, the motion of a rigid body on which no external forces are acting. This motion has four constants: the kinetic energy of the body and the three components of the angular momentum, expressed with respect to an inertial laboratory frame. The angular velocity vector of the rigid rotor is not constant, but satisfies Euler's equations.
Risk neutral preferencesIn economics and finance, risk neutral preferences are preferences that are neither risk averse nor risk seeking. A risk neutral party's decisions are not affected by the degree of uncertainty in a set of outcomes, so a risk neutral party is indifferent between choices with equal expected payoffs even if one choice is riskier. In the context of the theory of the firm, a risk neutral firm facing risk about the market price of its product, and caring only about profit, would maximize the expected value of its profit (with respect to its choices of labor input usage, output produced, etc.
Risk-seekingIn accounting, finance, and economics, a risk-seeker or risk-lover is a person who has a preference for risk. While most investors are considered risk averse, one could view casino-goers as risk-seeking. A common example to explain risk-seeking behaviour is; If offered two choices; either 50asasurething,ora50100 or nothing, a risk-seeking person would prefer the gamble. Even though the gamble and the "sure thing" have the same expected value, the preference for risk makes the gamble's expected utility for the individual much higher. 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
Quantum chemistryQuantum chemistry, also called molecular quantum mechanics, is a branch of physical chemistry focused on the application of quantum mechanics to chemical systems, particularly towards the quantum-mechanical calculation of electronic contributions to physical and chemical properties of molecules, materials, and solutions at the atomic level. These calculations include systematically applied approximations intended to make calculations computationally feasible while still capturing as much information about important contributions to the computed wave functions as well as to observable properties such as structures, spectra, and thermodynamic properties.
Risk premiumA risk premium is a measure of excess return that is required by an individual to compensate being subjected to an increased level of risk. It is used widely in finance and economics, the general definition being the expected risky return less the risk-free return, as demonstrated by the formula below. Where is the risky expected rate of return and is the risk-free return. The inputs for each of these variables and the ultimate interpretation of the risk premium value differs depending on the application as explained in the following sections.
RiskIn simple terms, risk is the possibility of something bad happening. Risk involves uncertainty about the effects/implications of an activity with respect to something that humans value (such as health, well-being, wealth, property or the environment), often focusing on negative, undesirable consequences. Many different definitions have been proposed. The international standard definition of risk for common understanding in different applications is "effect of uncertainty on objectives".
Asymptotic analysisIn mathematical analysis, asymptotic analysis, also known as asymptotics, is a method of describing limiting behavior. As an illustration, suppose that we are interested in the properties of a function f (n) as n becomes very large. If f(n) = n2 + 3n, then as n becomes very large, the term 3n becomes insignificant compared to n2. The function f(n) is said to be "asymptotically equivalent to n2, as n → ∞". This is often written symbolically as f (n) ~ n2, which is read as "f(n) is asymptotic to n2".
Computational physicsComputational physics is the study and implementation of numerical analysis to solve problems in physics. Historically, computational physics was the first application of modern computers in science, and is now a subset of computational science. It is sometimes regarded as a subdiscipline (or offshoot) of theoretical physics, but others consider it an intermediate branch between theoretical and experimental physics - an area of study which supplements both theory and experiment.
CompanyA company, abbreviated as co., is a legal entity representing an association of people, whether natural, legal or a mixture of both, with a specific objective. Company members share a common purpose and unite to achieve specific, declared goals. Companies take various forms, such as: voluntary associations, which may include nonprofit organizations business entities, whose aim is generating profit financial entities and banks programs or educational institutions A company can be created as a legal person so that the company itself has limited liability as members perform or fail to discharge their duty according to the publicly declared incorporation, or published policy.
Fundamental groupIn the mathematical field of algebraic topology, the fundamental group of a topological space is the group of the equivalence classes under homotopy of the loops contained in the space. It records information about the basic shape, or holes, of the topological space. The fundamental group is the first and simplest homotopy group. The fundamental group is a homotopy invariant—topological spaces that are homotopy equivalent (or the stronger case of homeomorphic) have isomorphic fundamental groups.
