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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 24, Number 6
BKCSDE 24(6)
June 20, 2003 

 
Title
Studies of the Monodipole-macrodipole Interactions within a-Helices Using the Point-charge Systems for Alanine
Author
Changmoon Park
Keywords
a-Helices, Alanine, Force field, Folding
Abstract
Our previous quantum mechanical calculations using polyalanine model systems showed that the monodipolemacrodipoleinteractions selectively stabilize a-helices and make it possible for a-helices to be formed inhydrophobic environment where the solvent effect is not available. The monodipole-macrodipole interactionsin a-helices were studied molecular mechanically using various point-charge systems available. The resultsshow that all the point-charge systems used in the calculations produce the monodipole-macrodipoleinteractions up to about 60% compared to the results of the quantum mechanical calculations. The results ofmolecular mechanical calculations are explained and discussed compared to the results of the quantummechanical calculations.
Page
824 - 828
Full Text
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