J Chem Theory Comput
January 2025
The minimal basis iterative Stockholder (MBIS) decomposition of molecular electron densities into atomic quantities is an attractive approach for deriving electrostatic parameters in force fields. The MBIS-derived atomic charges, however, in general tend to overestimate the molecular dipole and quadrupole moments by ∼10%. We show that it is possible to derive a constrained MBIS model where the atomic charges or a combination of atomic charges and dipoles exactly reproduce the molecular dipole and quadrupole moments for molecules.
View Article and Find Full Text PDFHeligmosomoides polygyrus co-infection is reported to have protective antiviral effects against pulmonary viral infections. To investigate a potential underlying mechanism, we infected C57BL/6 mice with H. polygyrus larvae for two weeks.
View Article and Find Full Text PDFPathological tau spreads throughout the brain along neuronal connections in Alzheimer's disease (AD), but the mechanisms that underlie this process are poorly understood. Given the high incidence and deleterious consequences of epileptiform activity in AD, we hypothesized neuronal hyperactivity and seizures are key factors in tau spread. To examine these interactions, we created a novel mouse model involving the cross of targeted recombination in active populations (TRAP) mice and the 5 times familial AD (5XFAD; 5X-TRAP) model allowing for the permanent fluorescent labelling of neuronal activity.
View Article and Find Full Text PDFThe first search for soft unclustered energy patterns (SUEPs) is performed using an integrated luminosity of 138 fb^{-1} of proton-proton collision data at sqrt[s]=13 TeV, collected in 2016-2018 by the CMS detector at the LHC. Such SUEPs are predicted by hidden valley models with a new, confining force with a large 't Hooft coupling. In events with boosted topologies, selected by high-threshold hadronic triggers, the multiplicity and sphericity of clustered tracks are used to reject the background from standard model quantum chromodynamics.
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