Photoisomerization Dynamics of Azo-Escitalopram Using Surface Hopping and a Semiempirical Method.

The photoisomerization dynamics of azo-escitalopram, a synthetic photoswitchable inhibitor of the human serotonin transporter, is investigated in both gas-phase and water. We use the trajectory surface hopping method─as implemented in SHARC─interfaced with the floating occupation molecular orbital-configuration interaction semiempirical method to calculate on-the-fly energies, forces, and couplings. The inclusion of explicit water molecules is enabled using an electrostatic quantum mechanics/molecular mechanics framework.

SHARC meets TEQUILA: mixed quantum-classical dynamics on a quantum computer using a hybrid quantum-classical algorithm.

Recent developments in quantum computing are highly promising, particularly in the realm of quantum chemistry. Due to the noisy nature of currently available quantum hardware, hybrid quantum-classical algorithms have emerged as a reliable option for near-term simulations. Mixed quantum-classical dynamics methods effectively capture nonadiabatic effects by integrating classical nuclear dynamics with quantum chemical computations of the electronic properties.

An ecological study on the correlation between sanitary vulnerability and air pollution with COVID-19 pandemic burden: What lessons can we learn?

Objectives: Air quality, socioeconomic status, access to healthcare, genetic predispositions, among other factors impacted the COVID-19 pandemic burden. We explored the relationship between PM2.5 levels and sanitary vulnerability in COVID-19 pandemic health outcomes in Argentina.

Hyperballistic intercellular signaling through growth assisted positive feedback.

Intercellular signaling in bacteria is often mediated by small molecules secreted by cells. These small molecules disperse via diffusion which limits the speed and spatial extent of information transfer in spatially extended systems. Theory shows that a secondary signal and feedback circuits can speed up the flow of information and allow it to travel further.