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Molecular electrostatic potential on the surface envelopes of macromolecules: B-DNA

✍ Scribed by Richard Lavery; Bernard Pullman

Publisher
John Wiley and Sons
Year
1981
Tongue
English
Weight
916 KB
Volume
20
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

A procedure for calculating the molecular electrostatic potentials on surface envelopes surrounding macromolecules is presented. This new representation of potential is employed in studying B‐DNA double helices and, from the results, deductions are drawn on the interaction specificities of B‐DNA with electrophiles.

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## Abstract The electrostatic molecular potential minima around the guanine–cytosine base pair within a B‐DNA minihelix are computed, taking into account the contributions of the sugar‐phosphate backbone and of the adjacent base‐pairs. The calculations are based on __ab initio__ SCF wave functions