Implicit functionIn mathematics, an implicit equation is a relation of the form where R is a function of several variables (often a polynomial). For example, the implicit equation of the unit circle is An implicit function is a function that is defined by an implicit equation, that relates one of the variables, considered as the value of the function, with the others considered as the arguments. For example, the equation of the unit circle defines y as an implicit function of x if −1 ≤ x ≤ 1, and y is restricted to nonnegative values.
Equation solvingIn mathematics, to solve an equation is to find its solutions, which are the values (numbers, functions, sets, etc.) that fulfill the condition stated by the equation, consisting generally of two expressions related by an equals sign. When seeking a solution, one or more variables are designated as unknowns. A solution is an assignment of values to the unknown variables that makes the equality in the equation true. In other words, a solution is a value or a collection of values (one for each unknown) such that, when substituted for the unknowns, the equation becomes an equality.
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.
Ordinary differential equationIn mathematics, an ordinary differential equation (ODE) is a differential equation (DE) dependent on only a single independent variable. As with other DE, its unknown(s) consists of one (or more) function(s) and involves the derivatives of those functions. The term "ordinary" is used in contrast with partial differential equations which may be with respect to one independent variable. A linear differential equation is a differential equation that is defined by a linear polynomial in the unknown function and its derivatives, that is an equation of the form where a_0(x), .
Water modelIn computational chemistry, a water model is used to simulate and thermodynamically calculate water clusters, liquid water, and aqueous solutions with explicit solvent. The models are determined from quantum mechanics, molecular mechanics, experimental results, and these combinations. To imitate a specific nature of molecules, many types of models have been developed. In general, these can be classified by the following three points; (i) the number of interaction points called site, (ii) whether the model is rigid or flexible, (iii) whether the model includes polarization effects.
Numerical methods for ordinary differential equationsNumerical methods for ordinary differential equations are methods used to find numerical approximations to the solutions of ordinary differential equations (ODEs). Their use is also known as "numerical integration", although this term can also refer to the computation of integrals. Many differential equations cannot be solved exactly. For practical purposes, however – such as in engineering – a numeric approximation to the solution is often sufficient. The algorithms studied here can be used to compute such an approximation.
Algebraic equationIn mathematics, an algebraic equation or polynomial equation is an equation of the form where P is a polynomial with coefficients in some field, often the field of the rational numbers. For many authors, the term algebraic equation refers only to univariate equations, that is polynomial equations that involve only one variable. On the other hand, a polynomial equation may involve several variables. In the case of several variables (the multivariate case), the term polynomial equation is usually preferred to algebraic equation.
