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Comparison of the Charge Distribution of Protein Molecules via Multipole Parameterizations

✍ Scribed by Gramada, Apostol; Evangelidis, Thomas; Bourne, Philip E.

Book ID
122233156
Publisher
Biophysical Society
Year
2011
Tongue
English
Weight
33 KB
Volume
100
Category
Article
ISSN
0006-3495

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πŸ“œ SIMILAR VOLUMES

A distributed multipole analysis of the
A distributed multipole analysis of the charge densities of the azabenzene molecules
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## Abstract The charge distribution in the water molecule has been analyzed using a broad variety of basis sets, four different quantum mechanical methods (Hartree–Fock, Becke3LYP, MP2, and QCISD), and six population analysis methods (Mulliken, NPA, AIM, CHELPG, Merz–Kollman, and Resp). The influen