Van der Waals surface
Encyclopedia
Van der Waals surface area (abbreviated variously as vdWSA, VSA, WSA), also van der Waals surface or van der Waals envelope (after Johannes Diderik van der Waals
) is the imaginary surface of the union of spherical atom surfaces defined by the so-called van der Waals radius
of each atom in the molecule representation. The van der Waals surface enclosed volume reference is molecular volume.
Both van der Waals surface and molecular volume are abstract representation of molecules, rather than "real" surface
s and volume
s of molecules.
CPK models of molecules may actually picture the van der Waals surfaces, if based on van der Waals radii.
Johannes Diderik van der Waals
Johannes Diderik van der Waals was a Dutch theoretical physicist and thermodynamicist famous for his work on an equation of state for gases and liquids....
) is the imaginary surface of the union of spherical atom surfaces defined by the so-called van der Waals radius
Van der Waals radius
The van der Waals radius, r, of an atom is the radius of an imaginary hard sphere which can be used to model the atom for many purposes. It is named after Johannes Diderik van der Waals, winner of the 1910 Nobel Prize in Physics, as he was the first to recognise that atoms had a finite size and to...
of each atom in the molecule representation. The van der Waals surface enclosed volume reference is molecular volume.
Both van der Waals surface and molecular volume are abstract representation of molecules, rather than "real" surface
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 R3 — for example, the surface of a ball...
s and volume
Volume
Volume is the quantity of three-dimensional space enclosed by some closed boundary, for example, the space that a substance or shape occupies or contains....
s of molecules.
CPK models of molecules may actually picture the van der Waals surfaces, if based on van der Waals radii.
Further reading
- DC Whitley, Van der Waals surface graphs and molecular shape, Journal of Mathematical Chemistry, Volume 23, Numbers 3-4, 1998, pp. 377–397(21).
- M. Petitjean, On the Analytical Calculation of van der Waals Surfaces and Volumes: Some Numerical Aspects, Journal of Computational Chemistry, Volume 15, Number 5, 1994, pp. 507–523.
External links
- VSAs for various molecules by Anton Antonov, The Wolfram Demonstrations Project, 2007.
- Van der Waals radii, Structural Biology Glossary, Image Library of Biological Macromolecules.
- Analytical calculation of van der Waals surfaces and volumes.