High resolution structure of Plastocyanin from Phormidium laminosum

Fromme, Raimund; Bukhman-deRuyter, Y.S.; Grotjohann, Ingo; Mi, Hong-Li; Fromme, Petra

doi:10.2210/pdb2q5b/pdb

2008

DOI: 10.2210/pdb2q5b/pdb

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High resolution structure of Plastocyanin from Phormidium laminosum

Raimund Fromme¹,

Y.S. Bukhman-deRuyter²,

Ingo Grotjohann³

et al.

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Robust and Accurate Computational Estimation of the Polarizability Tensors of Macromolecules

Amin

Samy

Küpper

2019

J. Phys. Chem. Lett.

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Alignment of molecules through electric fields minimizes the averaging over orientations, e. g., in single-particleimaging experiments. The response of molecules to external ac electric fields is governed by their polarizability tensor, which is usually calculated using quantum-chemistry methods. These methods are not feasible for large molecules. Here, we calculate the polarizability tensor of proteins using a regression model that correlates the polarizabilities of the 20 amino acids with perfect conductors of the same shape. The dielectric constant of the molecules could be estimated from the slope of the regression line based on Clausius-Mossotti equation. We benchmark our predictions against the quantum-chemistry results for the Trp cage mini protein and the measured dielectric constants of larger proteins. Our method has applications in computing laser-alignment of macromolecules, for instance, benefiting single particle imaging, as well as for the estimation of the optical and electrostatic characteristics of proteins and other macromolecules. TOC GRAPHICPolarizability of Perfect Conductor αc Polarizability of Molecule αm

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Robust and Accurate Computational Estimation of the Polarizability Tensors of Macromolecules

Amin

Samy

Küpper

2019

J. Phys. Chem. Lett.

View full text Add to dashboard Cite

show abstract

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High resolution structure of Plastocyanin from Phormidium laminosum

Cited by 1 publication

References 0 publications

Robust and Accurate Computational Estimation of the Polarizability Tensors of Macromolecules

Robust and Accurate Computational Estimation of the Polarizability Tensors of Macromolecules

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