Expression of proteins of interest in food

PòsterJun

Analyzing Fluxional Molecules Using DORI

The Density Overlap Region Indicator (DORI) is a density-based scalar field that reveals covalent bonding patterns and noncovalent interactions in the same value range. This work goes beyond the traditional static quantum chemistry use of scalar fields and illustrates the suitability of DORI for analyzing geometrical and electronic signatures in highly fluxional molecular systems. Examples include a dithiocyclophane, which possesses multiple local minima with differing extents of π-stacking interactions and a temperature dependent rotation of a molecular rotor, where the descriptor is employed to capture fingerprints of CH-π and π–π interactions. Finally, DORI serves to examine the fluctuating π-conjugation pathway of a photochromic torsional switch (PTS). Attention is also placed on postprocessing the large amount of generated data and juxtaposing DORI with a data-driven low-dimensional representation of the structural landscape

Effects of the Environment on Charge Transport in Molecular Wires

Supramolecular engineering offers opportunities for creating polymer-based materials with tailored conductive properties. However, this requires an understanding of intermolecular interaction effects on intramolecular charge transport. We present a study of hole transport along molecular wires consisting of fluorene–<i>p</i>-biphenyl or Zn–porphyrin monomer units, in dilute solutions. The intramolecular hole mobility was studied by pulse radiolysis–time-resolved microwave conductivity. Experiments were supplemented by charge transport simulations employing a quantum-mechanical description of the hole and a classical description of the polymer and solvent dynamics. The model was parametrized using <i>ab initio</i> and molecular dynamics calculations. It was found that the solvent-induced energy disorder along a polymer chain in common solvents (benzene, cyclohexane, acetonitrile, water) is ∼1 eV, significantly greater than the values of 0.05–0.2 eV commonly cited in the literature. Environment-induced disorder of this magnitude has profound consequences for intramolecular charge transport. The hole initial state upon injection onto a molecular wire also influences the mobility. Experiments and simulations demonstrate that supramolecular modification of polymers (coordination, rotaxination) can significantly enhance or suppress charge transport. Incorporating a molecular level description of the immediate supramolecular and solvent environment into charge transport models improves their predictive potential, providing a valuable tool for material design