Protein conformational dynamics and electronic structure

2013/08/18 by Fabio Pichierri, Pichierri, Fabio
Biochemistry, Genetics and Molecular Biology · #Biomolecules (q-bio.BM) #FOS: Biological sciences #q-bio.BM

paper · pdf · doi:10.48550/arxiv.1308.3824

11 pages, 4 figures

arxiv created 2013/08/18 · arxiv updated 2013/08/20

Abstract

Quantum mechanical calculations are performed on 116 conformers of the protein ubiquitin (Lange et al., Science 2008, 320, 1471-1475). The results indicate that the heat of formation (HOF), dipole moment, energy of the frontier orbitals HOMO and LUMO, and HOMO-LUMO gap fluctuate within their corresponding ranges. This study thus provides a link between the conformational dynamics of a protein and its electronic structure.

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