Unravelling Guest Dynamics in Crystalline Molecular Organics Using H Solid-State NMR and Molecular Dynamics Simulation.

H solid-state NMR and atomistic molecular dynamics (MD) simulations are used to understand the disorder of guest solvent molecules in two cocrystal solvates of the pharmaceutical furosemide. Traditional approaches to interpreting the NMR data fail to provide a coherent model of molecular behavior and indeed give misleading kinetic data. In contrast, the direct prediction of the NMR properties from MD simulation trajectories allows the NMR data to be correctly interpreted in terms of combined jump-type and libration-type motions.

Dynamical Transitions from Slow to Fast Relaxation in Random Open Quantum Systems.

We explore the effects of spatial locality on the dynamics of random quantum systems subject to a Markovian noise. To this end, we study a model in which the system Hamiltonian and its couplings to the noise are random matrices whose entries decay as power laws of distance, with distinct exponents α_{H}, α_{L}. The steady state is always featureless, but the rate at which it is approached exhibits three phases depending on α_{H} and α_{L}: a phase where the approach is asymptotically exponential as a result of a gap in the spectrum of the Lindblad superoperator that generates the dynamics, and two gapless phases with subexponential relaxation, distinguished by the manner in which the gap decreases with system size.

Robust production of monovalent bispecific IgG antibodies through novel electrostatic steering mutations at the C1-C interface.

Bispecific antibodies represent an increasingly large fraction of biologics in therapeutic development due to their expanded scope in functional capabilities. Asymmetric monovalent bispecific IgGs (bsIgGs) have the additional advantage of maintaining a native antibody-like structure, which can provide favorable pharmacology and pharmacokinetic profiles. The production of correctly assembled asymmetric monovalent bsIgGs, however, is a complex engineering endeavor due to the propensity for non-cognate heavy and light chains to mis-pair.

Thermoelectric Enhancement in Single Organic Radical Molecules.

Organic thermoelectric materials have potential for wearable heating, cooling, and energy generation devices at room temperature. For this to be technologically viable, high-conductance () and high-Seebeck-coefficient () materials are needed. For most semiconductors, the increase in is accompanied by a decrease in .