Concepts inAn algebraic spline model of molecular surfaces
Spline (mathematics)
In mathematics, a spline is a sufficiently smooth polynomial function that is piecewise-defined, and possesses a high degree of smoothness at the places where the polynomial pieces connect (which are known as knots). In interpolating problems, spline interpolation is often referred to as polynomial interpolation because it yields similar results, even when using low-degree polynomials, while avoiding Runge's phenomenon for higher degrees.
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Implicit and explicit functions
The implicit function theorem provides a link between implicit and explicit functions. It states that if the equation R(x, y) = 0 satisfies some mild conditions on its partial derivatives, then one can in principle solve this equation for y, at least over some small interval. Geometrically, the graph defined by R(x,y) = 0 will overlap locally with the graph of an equation y = f(x).
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Approximation
An approximation is a representation of something that is not exact, but still close enough to be useful. Although approximation is most often applied to numbers, it is also frequently applied to such things as mathematical functions, shapes, and physical laws. Approximations may be used because incomplete information prevents use of exact representations. Many problems in physics are either too complex to solve analytically, or impossible to solve using the available analytical tools.
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Accessible surface area
The accessible surface area (ASA) or solvent-accessible surface area (SASA) is the surface area of a biomolecule that is accessible to a solvent. Measurement of ASA is usually described in units of square ångstroms. ASA was first described by Lee & Richards in 1971 and is sometimes called the Lee-Richards molecular surface. ASA is typically calculated using the 'rolling ball' algorithm developed by Shrake & Rupley in 1973.
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Polynomial
In mathematics, a polynomial is an expression of finite length constructed from variables and constants, using only the operations of addition, subtraction, multiplication, and non-negative integer exponents. For example, x − x/4 + 7 is a polynomial, but x − 4/x + 7x is not, because its second term involves division by the variable x (4/x), and also because its third term contains an exponent that is not an integer (3/2).
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Piecewise
In mathematics, a piecewise-defined function (also called a piecewise function) is a function whose definition changes depending on the value of the independent variable. Mathematically, a real-valued function f of a real variable x is a relationship whose definition is given differently on disjoint subsets of its domain (known as subdomains).
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Integral
Integration is an important concept in mathematics and, together with its inverse, differentiation, is one of the two main operations in calculus. Given a function f of a real variable x and an interval [a, b] of the real line, the definite integral is defined informally to be the area of the region in the xy-plane bounded by the graph of f, the x-axis, and the vertical lines x = a and x = b, such that areas above the axis add to the total, and the area below the x axis subtract from the total.
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Surface
In mathematics, specifically in topology, a surface is a two-dimensional topological manifold. The most familiar examples are those that arise as the boundaries of solid objects in ordinary three-dimensional Euclidean space R — for example, the surface of a ball. On the other hand, there are surfaces, such as the Klein bottle, that cannot be embedded in three-dimensional Euclidean space without introducing singularities or self-intersections.
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