Maxwell's equationsMaxwell's equations, or Maxwell–Heaviside equations, are a set of coupled partial differential equations that, together with the Lorentz force law, form the foundation of classical electromagnetism, classical optics, and electric circuits. The equations provide a mathematical model for electric, optical, and radio technologies, such as power generation, electric motors, wireless communication, lenses, radar, etc. They describe how electric and magnetic fields are generated by charges, currents, and changes of the fields.
Mixed boundary conditionIn mathematics, a mixed boundary condition for a partial differential equation defines a boundary value problem in which the solution of the given equation is required to satisfy different boundary conditions on disjoint parts of the boundary of the domain where the condition is stated. Precisely, in a mixed boundary value problem, the solution is required to satisfy a Dirichlet or a Neumann boundary condition in a mutually exclusive way on disjoint parts of the boundary.
Potential energyIn physics, potential energy is the energy held by an object because of its position relative to other objects, stresses within itself, its electric charge, or other factors. The term potential energy was introduced by the 19th-century Scottish engineer and physicist William Rankine, although it has links to the ancient Greek philosopher Aristotle's concept of potentiality. Common types of potential energy include the gravitational potential energy of an object, the elastic potential energy of an extended spring, and the electric potential energy of an electric charge in an electric field.
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.
Displacement currentIn electromagnetism, displacement current density is the quantity ∂D/∂t appearing in Maxwell's equations that is defined in terms of the rate of change of D, the electric displacement field. Displacement current density has the same units as electric current density, and it is a source of the magnetic field just as actual current is. However it is not an electric current of moving charges, but a time-varying electric field. In physical materials (as opposed to vacuum), there is also a contribution from the slight motion of charges bound in atoms, called dielectric polarization.
Polarization densityIn classical electromagnetism, polarization density (or electric polarization, or simply polarization) is the vector field that expresses the density of permanent or induced electric dipole moments in a dielectric material. When a dielectric is placed in an external electric field, its molecules gain electric dipole moment and the dielectric is said to be polarized. The electric dipole moment induced per unit volume of the dielectric material is called the electric polarization of the dielectric.
Molecular orbital theoryIn chemistry, molecular orbital theory (MO theory or MOT) is a method for describing the electronic structure of molecules using quantum mechanics. It was proposed early in the 20th century. In molecular orbital theory, electrons in a molecule are not assigned to individual chemical bonds between atoms, but are treated as moving under the influence of the atomic nuclei in the whole molecule. Quantum mechanics describes the spatial and energetic properties of electrons as molecular orbitals that surround two or more atoms in a molecule and contain valence electrons between atoms.
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.
Gravitational potentialIn classical mechanics, the gravitational potential at a point in space is equal to the work (energy transferred) per unit mass that would be needed to move an object to that point from a fixed reference point. It is analogous to the electric potential with mass playing the role of charge. The reference point, where the potential is zero, is by convention infinitely far away from any mass, resulting in a negative potential at any finite distance.
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 orbitalIn chemistry, a molecular orbital (ɒrbədl) is a mathematical function describing the location and wave-like behavior of an electron in a molecule. This function can be used to calculate chemical and physical properties such as the probability of finding an electron in any specific region. The terms atomic orbital and molecular orbital were introduced by Robert S. Mulliken in 1932 to mean one-electron orbital wave functions. At an elementary level, they are used to describe the region of space in which a function has a significant amplitude.
CapacitorA capacitor is a device that stores electrical energy in an electric field by accumulating electric charges on two closely spaced surfaces that are insulated from each other. It is a passive electronic component with two terminals. The effect of a capacitor is known as capacitance. While some capacitance exists between any two electrical conductors in proximity in a circuit, a capacitor is a component designed to add capacitance to a circuit.
