Implicit solvationImplicit solvation (sometimes termed continuum solvation) is a method to represent solvent as a continuous medium instead of individual “explicit” solvent molecules, most often used in molecular dynamics simulations and in other applications of molecular mechanics. The method is often applied to estimate free energy of solute-solvent interactions in structural and chemical processes, such as folding or conformational transitions of proteins, DNA, RNA, and polysaccharides, association of biological macromolecules with ligands, or transport of drugs across biological membranes.
Elementary chargeThe elementary charge, usually denoted by or , is the electric charge carried by a single proton or, equivalently, the magnitude of the negative electric charge carried by a single electron, which has charge −1 . The symbol e has another useful mathematical meaning due to which its use as label for elementary charge is avoided in theoretical physics. For example, in quantum mechanics one wants to be able to write compactly plane waves with the use of Euler's number .
Surface chargeA surface charge is an electric charge present on a two-dimensional surface. These electric charges are constrained on this 2-D surface, and surface charge density, measured in coulombs per square meter (C•m−2), is used to describe the charge distribution on the surface. The electric potential is continuous across a surface charge and the electric field is discontinuous, but not infinite; this is unless the surface charge consists of a dipole layer. In comparison, the potential and electric field both diverge at any point charge or linear charge.
Color chargeColour charge is a property of quarks and gluons that is related to the particles' strong interactions in the theory of quantum chromodynamics (QCD). The "colour charge" of quarks and gluons is completely unrelated to the everyday meanings of color and charge. The term colour and the labels red, green, and blue became popular simply because of the loose analogy to the primary colours.
Bounded variationIn mathematical analysis, a function of bounded variation, also known as BV function, is a real-valued function whose total variation is bounded (finite): the graph of a function having this property is well behaved in a precise sense. For a continuous function of a single variable, being of bounded variation means that the distance along the direction of the y-axis, neglecting the contribution of motion along x-axis, traveled by a point moving along the graph has a finite value.
Intermolecular forceAn intermolecular force (IMF) (or secondary force) is the force that mediates interaction between molecules, including the electromagnetic forces of attraction or repulsion which act between atoms and other types of neighbouring particles, e.g. atoms or ions. Intermolecular forces are weak relative to intramolecular forces – the forces which hold a molecule together. For example, the covalent bond, involving sharing electron pairs between atoms, is much stronger than the forces present between neighboring molecules.
Charge (physics)In physics, a charge is any of many different quantities, such as the electric charge in electromagnetism or the color charge in quantum chromodynamics. Charges correspond to the time-invariant generators of a symmetry group, and specifically, to the generators that commute with the Hamiltonian. Charges are often denoted by the letter Q, and so the invariance of the charge corresponds to the vanishing commutator , where H is the Hamiltonian. Thus, charges are associated with conserved quantum numbers; these are the eigenvalues q of the generator Q.
Total variationIn mathematics, the total variation identifies several slightly different concepts, related to the (local or global) structure of the codomain of a function or a measure. For a real-valued continuous function f, defined on an interval [a, b] ⊂ R, its total variation on the interval of definition is a measure of the one-dimensional arclength of the curve with parametric equation x ↦ f(x), for x ∈ [a, b]. Functions whose total variation is finite are called functions of bounded variation.
VoltageVoltage, also known as electric pressure, electric tension, or (electric) potential difference, is the difference in electric potential between two points. In a static electric field, it corresponds to the work needed per unit of charge to move a test charge between the two points. In the International System of Units (SI), the derived unit for voltage is named volt. The voltage between points can be caused by the build-up of electric charge (e.g., a capacitor), and from an electromotive force (e.g.
Equipartition theoremIn classical statistical mechanics, the equipartition theorem relates the temperature of a system to its average energies. The equipartition theorem is also known as the law of equipartition, equipartition of energy, or simply equipartition. The original idea of equipartition was that, in thermal equilibrium, energy is shared equally among all of its various forms; for example, the average kinetic energy per degree of freedom in translational motion of a molecule should equal that in rotational motion.
Computational biologyComputational biology refers to the use of data analysis, mathematical modeling and computational simulations to understand biological systems and relationships. An intersection of computer science, biology, and big data, the field also has foundations in applied mathematics, chemistry, and genetics. It differs from biological computing, a subfield of computer engineering which uses bioengineering to build computers. Bioinformatics, the analysis of informatics processes in biological systems, began in the early 1970s.
Molar heat capacityThe molar heat capacity of a chemical substance is the amount of energy that must be added, in the form of heat, to one mole of the substance in order to cause an increase of one unit in its temperature. Alternatively, it is the heat capacity of a sample of the substance divided by the amount of substance of the sample; or also the specific heat capacity of the substance times its molar mass. The SI unit of molar heat capacity is joule per kelvin per mole, J⋅K−1⋅mol−1.
