Numerical calculation of molecular surface area. I. Assessment of errors

• Published in: Journal of computational chemistry Vol. 17; no. 8; pp. 962 - 969
• Main Authors: Bliznyuk, Andrey A, Gready, Jill E
• Format: Journal Article
• Language: English
• Published: New York John Wiley & Sons, Inc 01-06-1996
• ISSN: 0192-8651; 1096-987X
• DOI: 10.1002/(SICI)1096-987X(199606)17:8<962::AID-JCC5>3.0.CO;2-P

Several points distributions have been used to calculate van der Waals surface areas of a set of molecules. It is shown that there is no strict correlation between the global statistical characteristics of the points distribution, such as deviation and standard deviation, and the accuracy of the calculation of molecular surface. Information about details of the points distribution is needed for predicting the precision of the results. The results show that points distributions produced by optimization of the U function of Le Grand and Merz [J. Comput. Chem., 14, 349 (1993)] give the most accurate estimation of the molecular surface in numerical calculations. The precision of the numerical evaluation of the van der Waals surface areas has been assessed for 256, 512, 1024, and 2048 points on a single sphere. © 1996 by John Wiley & Sons, Inc.