ISSN:
0192-8651
Keywords:
Computational Chemistry and Molecular Modeling
;
Biochemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Computer Science
Notes:
A simple and very rapid method for the calculation of electrostatic isopotential maps is proposed. The potential is composed of transferable bond fragments. According to chemical evidence, σ-, lone-pair, and π-bond contributions are considered. The computational work is proportional to the first power of the number of bond orbitals; therefore very large systems, such as enzymes or DNA, can be handled also. Transferability of bond orbital characteristics such as polarity, s character, and orientation is discussed. Though the absolute value of the potential is overestimated, trends obtained with STO-3G calculations are reflected correctly.
Additional Material:
1 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/jcc.540020111
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