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Algorithm for rapid calculation of excluded volume of large molecules
Author(s) -
Higo Jun'Ichi,
Gō Nobuhiro
Publication year - 1989
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540100311
Subject(s) - volume (thermodynamics) , excluded volume , molecule , atom (system on chip) , algorithm , solvent , computer science , statistical physics , spheres , computational chemistry , chemistry , physics , thermodynamics , quantum mechanics , nuclear magnetic resonance , organic chemistry , astronomy , embedded system , polymer
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.