Neuromechanical Models of Mild Traumatic Brain Injury Conditioned on Reaction Time: A Systematic Review and Meta-Analysis.

The accurate, repeatable, and cost-effective quantitative characterization of mild traumatic brain injuries (mTBIs) is crucial for safeguarding the long-term health and performance of high-risk groups, including athletes, emergency responders, and military personnel. However, gaps remain in optimizing mTBI assessment methods, especially regarding the integration of neuromechanical metrics such as reaction time (RT) in predictive models. This review synthesizes existing research on the use of neuromechanical probabilistic models as tools for assessing mTBI, with an emphasis on RT's role in predictive diagnostics.

Role of Water on the Rotational Dynamics of the Organic Methylammonium Cation: A First Principles Analysis.

Understanding the degradation mechanisms of lead-halide perovskites (CHNHPbI) under exposure to liquid/aerosol water is an essential problem within the photovoltaic community. Herein we investigate both the static and the dynamic properties of the methylammonuim cation (MA) as it coordinates with invading water molecules (MA.(HO), n = 1, 2, 3, 4) using both stationary state quantum mechanics and first principle molecular dynamics simulations.

Elucidation of near-resonance vibronic coherence lifetimes by nonadiabatic electronic-vibrational state character mixing.

Recent work suggests that the long-lived coherences observed in both natural and artificial light-harvesting systems (such as the Fenna-Matthews-Olson complex) could be attributed to the mixing of the pigments' electronic and vibrational degrees of freedom. To investigate the underlying mechanism of these long coherence lifetimes, a sophisticated description of interactions between the molecular aggregates and the nonequilibrium fluctuations in the surrounding environment is necessary. This is done by implementing the hierarchical equations of motion approach on model homodimers, a method used in the intermediate coupling regime for many molecular aggregates wherein the nonequilibrium environment phonons play nontrivial roles in exciton dynamics.

Experimental evaluation of the generalized vibrational theory of G protein-coupled receptor activation.

Recently, an alternative theory concerning the method by which olfactory proteins are activated has garnered attention. This theory proposes that the activation of olfactory G protein-coupled receptors occurs by an inelastic electron tunneling mechanism that is mediated through the presence of an agonist with an appropriate vibrational state to accept the inelastic portion of the tunneling electron's energy. In a recent series of papers, some suggestive theoretical evidence has been offered that this theory may be applied to nonolfactory G protein-coupled receptors (GPCRs), including those associated with the central nervous system (CNS).

Entropic uncertainty relations for Markovian and non-Markovian processes under a structured bosonic reservoir.

The uncertainty relation is a fundamental limit in quantum mechanics and is of great importance to quantum information processing as it relates to quantum precision measurement. Due to interactions with the surrounding environment, a quantum system will unavoidably suffer from decoherence. Here, we investigate the dynamic behaviors of the entropic uncertainty relation of an atom-cavity interacting system under a bosonic reservoir during the crossover between Markovian and non-Markovian regimes.

Hydrogen bonding and orientation effects on the accommodation of methylamine at the air-water interface.

Methylamine is an abundant amine compound detected in the atmosphere which can affect the nature of atmospheric aerosol surfaces, changing their chemical and optical properties. Molecular dynamics simulation results show that methylamine accommodation on water is close to unity with the hydrophilic head group solvated in the interfacial environment and the methyl group pointing into the air phase. A detailed analysis of the hydrogen bond network indicates stronger hydrogen bonds between water and the primary amine group at the interface, suggesting that atmospheric trace gases will likely react with the methyl group instead of the solvated amine site.

Analytic ab initio-based molecular interaction potential for the BrO⋅H2O complex.

Radical halogen oxide species play important roles within atmospheric processes, specifically those responsible for the removal of O3. To facilitate future investigations on this family of compounds, RCCSD(T)/aug-cc-pVQZ-level electronic structure calculations were employed to generate individual-molecule optimized geometries, as well as to determine the global minimum energy structure for the BrO⋅H2O complex. This information facilitated the generation of several one-dimensional potential energy surface (PES) scans for the BrO⋅H2O complex.

Neuroreceptor activation by vibration-assisted tunneling.

G protein-coupled receptors (GPCRs) constitute a large family of receptor proteins that sense molecular signals on the exterior of a cell and activate signal transduction pathways within the cell. Modeling how an agonist activates such a receptor is fundamental for an understanding of a wide variety of physiological processes and it is of tremendous value for pharmacology and drug design. Inelastic electron tunneling spectroscopy (IETS) has been proposed as a model for the mechanism by which olfactory GPCRs are activated by a bound agonist.

An agent-based model approach to multi-phase life-cycle for contact inhibited, anchorage dependent cells.

Cellular agent-based models are a technique that can be easily adapted to describe nuances of a particular cell type. Within we have concentrated on the cellular particularities of the human Endothelial Cell, explicitly the effects both of anchorage dependency and of heightened scaffold binding on the total confluence time of a system. By expansion of a discrete, homogeneous, asynchronous cellular model to account for several states per cell (phases within a cell's life); we accommodate and track dependencies of confluence time and population dynamics on these factors.

Jet-cooled spectroscopy of the α-methylbenzyl radical: probing the state-dependent effects of methyl rocking against a radical site.

The state-dependent spectroscopy of α-methylbenzyl radical (α-MeBz) has been studied under jet-cooled conditions. Two-color resonant two-photon ionization (2C-R2PI), laser-induced fluorescence, and dispersed fluorescence spectra were obtained for the D0-D1 electronic transition of this prototypical resonance-stabilized radical in which the methyl group is immediately adjacent to the primary radical site. Extensive Franck-Condon activity in hindered rotor levels was observed in the excitation spectrum, reflecting a reorientation of the methyl group upon electronic excitation.

Dimensional scaling treatment with relativistic corrections for stable multiply charged atomic ions in high-frequency super-intense laser fields.

We present a theoretical framework which describes multiply charged atomic ions, their stability within super-intense laser fields, and also lay corrections to the systems due to relativistic effects. Dimensional scaling calculations with relativistic corrections for systems: H, H(-), H(2 -), He, He(-), He(2 -), He(3 -) within super-intense laser fields were completed. Also completed were three-dimensional self consistent field calculations to verify the dimensionally scaled quantities.