| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 9577393 | Chemical Physics Letters | 2005 | 5 Pages |
Abstract
A quantum mechanical analysis of an experimental ensemble comprising 128 conformers of the protein ubiquitin has been carried out with the aid of LMO-SCF-COSMO calculations. The permanent dipole moment of the protein fluctuates in the range from 131 to 283Â D while the energy-weighted average dipole has a magnitude of 197Â D. The HOMO-LUMO energy gap of the conformational ensemble ranges from 7.389 to 8.397Â eV and appears to being affected mainly by fluctuations in the HOMO energy. An inspection of the frontier orbitals of the 128 conformers indicates that their localization is not affected by the protein dynamics.
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Authors
Fabio Pichierri,