Hai Anh Le - Accurately Reproducing Ab Initio Electrostatic Potentials with Multipoles and Fragmentation

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      Publication Details (including relevant citation   information):

    Le HA, Lee AM and Bettens RPA, Accurately Reproducing Ab Initio Electrostatic Potentials with

    Multipoles and Fragmentation, J. Phys. Chem. A,2009, 113, 10527-10533.

      Abstract:

      In this work, we show that our energy based fragmentation method   (Bettens, R. P. A.; Lee, A. M. J. Phys. Chem. A  2006, 110, 8777) accurately reproduces the   electrostatic potential for a selection of peptides, both charged   and uncharged, and other molecules of biological interest at the   solvent accessible surface and beyond when compared with the full   ab initio or density functional theory electrostatic potential.   We also consider the ability of various point charge models to   reproduce the full electrostatic potential and compare the   results to our fragmentation electrostatic potentials with the   latter being significantly superior. We demonstrate that our   fragmentation approach can be readily applied to very large   systems and provide the fragmentation electrostatic potential for   the neuraminidase tetramer (ca. 24 000 atom system) at the   MP2/6-311(+)G(2d,p) level. We also show that by using at least   distributed monopoles, dipoles, and quadrupoles at atomic sites   in the fragment molecules an essentially identical electrostatic   potential to that given by the fragmentation electrostatic   potential at and beyond the solvent accessible surface can be   obtained.

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