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Density functional theory calculations on entire proteins for free energies of binding: Application to a model polar binding site

✍ Scribed by Fox, Stephen J.; Dziedzic, Jacek; Fox, Thomas; Tautermann, Christofer S.; Skylaris, Chris-Kriton


Book ID
126316565
Publisher
John Wiley and Sons
Year
2014
Tongue
English
Weight
633 KB
Volume
82
Category
Article
ISSN
0887-3585

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A scaling procedure based on Clementi and Raimoodi's rules for atomic screening was proposed for atomic orbital basis sets in the unrestricted generalized transition state (uGTS) model of density functional calculation of core-electron binding energies (CEBEs). The exchange-correlation potential is