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Algorithm for rapid calculation of excluded volume of large molecules (1989)

Higo, Jun'Ichi ; Gō, Nobuhiro

New York, NY [u.a.] : Wiley-Blackwell

Journal of Computational Chemistry 10 (1989), S. 376-379

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Details

ISSN: 0192-8651

Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology , Computer Science

Notes: 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.

Additional Material: 1 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/jcc.540100311

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