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1. Transferable and Polarizable Coarse Grained Model for Proteins─ProMPT

   https://doi.org/10.1021/acs.jctc.2c00269  

   Sahoo, Abhilash; Lee, Pei-Yin; Matysiak, Silvina (August 2022, Journal of Chemical Theory and Computation)
2. Contrasting Dielectric Properties of Electrolyte Solutions with Polar and Polarizable Solvents

   https://doi.org/10.1103/PhysRevLett.122.128007  

   Grzetic, Douglas J.; Delaney, Kris T.; Fredrickson, Glenn H. (March 2019, Physical Review Letters)
3. Polarizable embedding for simulating redox potentials of biomolecules

   https://doi.org/10.1039/c9cp01533g  

   Tazhigulov, Ruslan N.; Gurunathan, Pradeep Kumar; Kim, Yongbin; Slipchenko, Lyudmila V.; Bravaya, Ksenia B. (June 2019, Physical Chemistry Chemical Physics)

   Redox reactions play a key role in various biological processes, including photosynthesis and respiration. Quantitative and predictive computational characterization of redox events is therefore highly desirable for enriching our knowledge on mechanistic features of biological redox-active macromolecules. Here, we present a computational protocol exploiting polarizable embedding hybrid quantum-classical approach and resulting in accurate estimates of redox potentials of biological macromolecules. A special attention is paid to fundamental aspects of the theoretical description such as the effects of environment polarization and of the long-range electrostatic interactions on the computed energetic parameters. Environment (protein and the solvent) polarization is shown to be crucial for accurate estimates of the redox potential: hybrid quantum-classical results with and without account for environment polarization differ by 1.4 V. Long-range electrostatic interactions are shown to contribute significantly to the computed redox potential value even at the distances far beyond the protein outer surface. The approach is tested on simulating reduction potential of cryptochrome 1 protein from Arabidopsis thaliana . The theoretical estimate (0.07 V) of the midpoint reduction potential is in good agreement with available experimental data (−0.15 V). 

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4. Polarizable AMOEBA force field predicts thin and dense hydration layer around monosaccharides

   https://doi.org/10.1039/D4CC04415K  

   Newman, Luke A; Patton, Mackenzie G; Rodriguez, Breyanna A; Sumner, Ethan W; Vaissier_Welborn, Valerie (December 2024, Chemical Communications)

   Stephan, Douglas; Ackermann, Lutz; Bonifazi, Davide; D_Alessandro, Deanna; Fan, Fengtao; Hamachi, Itaru; Hardi, Michaele; Jelfs, Kim; Li, Chao_Jun; Lou, David (Ed.)

   Polarizable force fields improve the modeling of carbohydrates in polar media. 

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5. The stress in a dispersion of mutually polarizable spheres

   https://doi.org/10.1063/5.0052127  

   Reed, K_M; Swan, J_W (July 2021, The Journal of Chemical Physics)

   Dispersions of dielectric and paramagnetic nanoparticles polarize in response to an external electric or magnetic field and can form chains or other ordered structures depending on the strength of the applied field. The mechanical properties of these materials are of interest for a variety of applications; however, computational studies in this area have so far been limited. In this work, we derive expressions for two important properties for dispersions of polarizable spherical particles with dipoles induced by a uniform external field—the isothermal stress tensor and the pressure. Numerical calculations of these quantities, evaluated using a spectrally accurate Ewald summation method, are validated using thermodynamic integration. We also compare the stress obtained using the mutual dipole model, which accounts for the mutual polarization of particles, to the stress expected from calculations using a fixed dipole model, which neglects mutual polarization. We find that as the conductivity of the particles increases relative to the surrounding medium, the fixed dipole model does not accurately describe the dipolar contribution to the stress. The thermodynamic pressure, calculated from the trace of the stress tensor, is compared to the virial expression for the pressure, which is simpler to calculate but inexact. We find that the virial pressure and the thermodynamic pressure differ, especially in suspensions with a high volume fraction of particles. 

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