Algorithms for calculating excluded volu
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Craig E. Kundrot; Jay W. Ponder; Frederic M. Richards
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Article
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1991
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John Wiley and Sons
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English
β 713 KB
## Abstract A numerical method for calculating the volume of a macromolecule and its first and second derivatives as a function of atomic coordinates is presented. For __N__ atoms, the method requires about 0.3 __N__ ln(__N__) seconds of CPU time on a VAXβ8800 to evaluate the volume and derivatives