Evidence indicates that children with autism spectrum disorder (ASD) suffer from an
ongoing neuroinflammatory process in different regions of the brain involving microglial
activation. When microglia remain activated for an extended period, the production of
mediators is sustained longer than usual and this increase in mediators contributes to
loss of synaptic connections and neuronal cell death. Microglial activation can then
result in a loss of connections or underconnectivity. Underconnectivity is reported in
many studies in autism. One way to control neuroinflammation is to reduce or inhibit
microglial activation. It is plausible that by reducing brain inflammation and microglial
activation, the neurodestructive effects of chronic inflammation could be reduced and
allow for improved developmental outcomes. Future studies that examine treatments that may
reduce microglial activation and neuroinflammation, and ultimately help to mitigate
symptoms in ASD, are warranted.
An efficient method for computing the quantum theory of atoms in molecules (QTAIM) topology of the electron density (or other scalar field) is presented. A modified Newton-Raphson algorithm was implemented for finding the critical points (CP) of the electron density. Bond paths were constructed with the second-order Runge-Kutta method. Vectorization of the present algorithm makes it to scale linearly with the system size. The parallel efficiency decreases with the number of processors (from 70% to 50%) with an average of 54%. The accuracy and performance of the method are demonstrated by computing the QTAIM topology of the electron density of a series of representative molecules. Our results show that our algorithm might allow to apply QTAIM analysis to large systems (carbon nanotubes, polymers, fullerenes) considered unreachable until now.
We introduce a method to compute atomic properties according to the "quantum theory of atoms in molecules." An integration grid in real space is partitioned into subsets, omega(i). The subset, omega(i), is composed of all grid points contained in the atomic basin, Omega(i), so that integration over Omega(i) is reduced to simple quadrature over the points in omega(i). The partition is constructed from deMon2k's atomic center grids by following the steepest ascent path of the density starting from each point in the grid. We also introduce a technique that exploits the cellular nature of the grid to make the algorithm faster. The performance of the method is tested by computing properties of atoms and nonnuclear attractors (energies, charges, dipole, and quadrupole moments) for a set of representative molecules.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.