TY - JOUR
T1 - Insights into the interplay between electronic structure and protein dynamics
T2 - The case of ubiquitin
AU - Pichierri, Fabio
N1 - Funding Information:
I am grateful to M. Vendruscolo and C.M. Dobson (University of Cambridge) for useful comments and for providing the structural data of the DER ensemble prior to its release in the Protein Data Bank. Also, the useful comments of an anonymous referee are gratefully acknowledged. I thank Fujitsu Ltd. (Tokyo) for providing the M opac 2002 software package and the X mo graphical user interface. Financial support for this work was provided by the 21st century COE project ‘Giant Molecules and Complex Systems’ of MEXT activated at Tohoku University.
PY - 2005/7/20
Y1 - 2005/7/20
N2 - 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 283 D while the energy-weighted average dipole has a magnitude of 197 D. The HOMO-LUMO energy gap of the conformational ensemble ranges from 7.389 to 8.397 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.
AB - 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 283 D while the energy-weighted average dipole has a magnitude of 197 D. The HOMO-LUMO energy gap of the conformational ensemble ranges from 7.389 to 8.397 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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U2 - 10.1016/j.cplett.2005.05.119
DO - 10.1016/j.cplett.2005.05.119
M3 - Article
AN - SCOPUS:21644468546
SN - 0009-2614
VL - 410
SP - 462
EP - 466
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 4-6
ER -