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arXiv · 1406.3242

Wolumes - An algorithm to compute the volume of atoms and residues in proteins

Oliviero Carugo
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Abstract

Wolumes is a fast and stand-alone computer program written in standard C that allows the measure of atom volumes in proteins. Its algorithm is a simple discretization of the space by means of a grid of points at 0.75 Angstroms from each other and it uses a set of van der Waals radii optimized for protein atoms. By comparing the computed values with distributions derived from a non-redundant subset of the Protein Data Bank, the new methods allows to identify atoms and residues abnormally large/small. The source code is freely available, together with some examples.

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Oliviero Carugo. 2014-06-12. Wolumes - An algorithm to compute the volume of atoms and residues in proteins. https://arxiv.org/abs/1406.3242

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