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Charge distributions and molecular electrostatic potentials around amino acids: Usefulness of hybridization displacement charge

✍ Scribed by P. S. Kushwaha; Anil Kumar; P. C. Mishra

Publisher
John Wiley and Sons
Year
1999
Tongue
English
Weight
267 KB
Volume
74
Category
Article
ISSN
0020-7608

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✦ Synopsis

Molecular electrostatic potential MEP values on the van der Waals surfaces of 20 amino acids were computed using experimental geometries and four Ž . Ž . different types of charge distributions, that is, i potential-derived CHelpG charges Ž . obtained from ab initio SCF calculations using the 3-21G basis set, ii hybridization Ž . displacement charges HDC combined with Lowdin charges obtained using the AM1 Ž . method, iii Clementi charges obtained from a simulation of the interaction of a water Ž . Ž . molecule with each of the amino acids, and iv Clementi᎐Fraga CF charges obtained using a classification scheme of atom types due to Clementi and coworkers and a normalization scheme due to Fraga. Taking the MEP values obtained using the CHelpG charges as a standard, it has been shown that HDC describe MEP patterns of the molecules much better than do the Clementi and CF charge distributions and with an accuracy comparable to that of the ab initio method. Thus, HDC can be employed to study the electrostatic properties of proteins reliably and with a great computational economy.

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