Improved algorithm for accurate computation of molecular solid angles

✍ Scribed by Taverner, B. Craig

• Book ID: 102649066
• Publisher: John Wiley and Sons
• Year: 1996
• Tongue: English
• Weight: 983 KB
• Volume: 17
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/(sici)1096-987x(19961115)17:14<1612::aid-jcc3>3.0.co;2-o

✦ Synopsis

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.