Restrained point-charge models for disaccharides

Journal of Computational Chemistry
Emma SigfridssonBruce L Bush

Abstract

Various methods for deriving atomic partial charges from the quantum chemical electrostatic potential and moments have been tested for the sucrose molecule. We show that if no further information is used, the charges on some carbon atoms become large and charge patterns involving these atoms are badly determined and poorly transferable. Adding lone-pairs on the ether oxygen atoms or dividing the molecule into smaller fragments did not cure the instabilities. We develop a method, CHELP-BOW0, that restrains charges toward zero with different weights for different atoms. These harmonic restraints preserve the linear form of the least-squares equations, which are solved in a single step using singular-value decomposition. CHELP-BOW0 improves the chemical transferability of the charges compared to unrestrained methods, and slightly improves their conformational transferability. It introduces a modest degradation of the fit compared to unrestrained CHELP-BOW (mean average deviation of the potential 0.00016 vs. 0.00010 a.u.). A second new method, CHELP-BOWC, avoids the need for restraints by including several conformations in the fit, weighting each according to its estimated energy in solution. CHELP-BOWC charges are more transferabl...Continue Reading

References

Jun 1, 1997·Glycoconjugate Journal·C CareyD M Gange

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Citations

Jul 20, 2010·Interdisciplinary Sciences, Computational Life Sciences·Pär SöderhjelmUlf Ryde
Jun 25, 2005·The Journal of Chemical Physics·Michal Leszek Chodkiewicz
Sep 6, 2008·Journal of Computational Chemistry·Pär Söderhjelm, Ulf Ryde
May 11, 2010·Journal of Chemical Theory and Computation·Pär SöderhjelmUlf Ryde
Jul 1, 2014·The Journal of Physical Chemistry. B·Frank HaverkortJasper Knoester
Jan 16, 2014·The Journal of Physical Chemistry. a·Frank HaverkortJasper Knoester

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