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Improved algorithm for accurate computation of molecular solid angles
Author(s) -
Taverner B. Craig
Publication year - 1996
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/(sici)1096-987x(19961115)17:14<1612::aid-jcc3>3.0.co;2-o
Subject(s) - computation , algorithm , computer science
A new algorithm involving the calculation of the solid angle of a molecule about a point as a measure of steric size has been developed. The algorithm calculates the total solid angle in a stepwise fashion, summing all regions of individual atom solid angles and overlapped atoms, taking into account all orders of possible overlap of multiple atoms. The results for several molecular fragments have been compared to previous solid and cone angle calculations and improved correlations were observed. © 1996 by John Wiley & Sons, Inc.