Robust and Accurate Computational Estimation of the Polarizability Tensors of Macromolecules

J Phys Chem Lett. 2019 Jun 6;10(11):2938-2943. doi: 10.1021/acs.jpclett.9b00963. Epub 2019 May 22.

Abstract

Alignment of molecules through electric fields minimizes the averaging over orientations, e.g., in single-particle-imaging 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 the Clausius-Mossotti equation. We benchmark our predictions against the quantum chemistry results for the Trp cagemini 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 estimation of the optical and electrostatic characteristics of proteins and other macromolecules.

MeSH terms

  • Amino Acids / chemistry*
  • Anabaena variabilis / chemistry
  • Computer Simulation*
  • Cyanobacteria / chemistry
  • Diazepam Binding Inhibitor / chemistry
  • Glutaredoxins / chemistry
  • Humans
  • Plastocyanin / chemistry
  • Quantum Theory
  • Regression Analysis
  • Static Electricity

Substances

  • Amino Acids
  • Diazepam Binding Inhibitor
  • Glutaredoxins
  • Plastocyanin