Protein conformational dynamics and electronic structure

Fabio Pichierri

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arXiv · 1308.3824

Protein conformational dynamics and electronic structure

Fabio Pichierri

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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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Fabio Pichierri. 2013-08-18. Protein conformational dynamics and electronic structure. https://arxiv.org/abs/1308.3824

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