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Algorithm for rapid calculation of excluded volume of large molecules

✍ Scribed by Jun'Ichi Higo; Nobuhiro Gō

Publisher
John Wiley and Sons
Year
1989
Tongue
English
Weight
402 KB
Volume
10
Category
Article
ISSN
0192-8651

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✦ Synopsis

An algorithm is described for rapid calculation of excluded volume of large molecules. The excluded volume is defined based on coordinates of constituent atoms as the volume of overlapping spheres, each standing for a space around an atom inaccessible for a solvent molecule. A computer program based on the algorithm has been tested on a protein, ovomucoid. The accuracy of the numerical calculation is discussed.

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