3,471 research outputs found
Auxiliary-field quantum Monte Carlo calculations of molecular systems with a Gaussian basis
We extend the recently introduced phaseless auxiliary-field quantum Monte
Carlo (QMC) approach to any single-particle basis, and apply it to molecular
systems with Gaussian basis sets. QMC methods in general scale favorably with
system size, as a low power. A QMC approach with auxiliary fields in principle
allows an exact solution of the Schrodinger equation in the chosen basis.
However, the well-known sign/phase problem causes the statistical noise to
increase exponentially. The phaseless method controls this problem by
constraining the paths in the auxiliary-field path integrals with an
approximate phase condition that depends on a trial wave function. In the
present calculations, the trial wave function is a single Slater determinant
from a Hartree-Fock calculation. The calculated all-electron total energies
show typical systematic errors of no more than a few milli-Hartrees compared to
exact results. At equilibrium geometries in the molecules we studied, this
accuracy is roughly comparable to that of coupled-cluster with single and
double excitations and with non-iterative triples, CCSD(T). For stretched bonds
in HO, our method exhibits better overall accuracy and a more uniform
behavior than CCSD(T).Comment: 11 pages, 5 figures. submitted to JC
Ecological Studies of Wolves on Isle Royale Annual Report 2020-2021
Annual Report 2020-2021https://digitalcommons.mtu.edu/wolf-annualreports/1000/thumbnail.jp
Ecological Studies of Wolves on Isle Royale, 2018-2019
Annual Report 2018-2019https://digitalcommons.mtu.edu/wolf-annualreports/1002/thumbnail.jp
Ecological Studies of Wolves on Isle Royale Annual Report 2021-2022
Annual Report 2021-2022https://digitalcommons.mtu.edu/wolf-annualreports/1063/thumbnail.jp
Ecological Studies of Wolves on Isle Royale, 2019-2020
Annual Report 2019-2020https://digitalcommons.mtu.edu/wolf-annualreports/1001/thumbnail.jp
Ecological Studies of Wolves on Isle Royale, 2017-2018
Annual Report 2017-2018https://digitalcommons.mtu.edu/wolf-annualreports/1003/thumbnail.jp
1.5 million pound load cell calibration and H-area thrust measuring system Technology report
System for calibration of load cells and design and development of thrust measuring syste
Tensile Fracture of Welded Polymer Interfaces: Miscibility, Entanglements and Crazing
Large-scale molecular simulations are performed to investigate tensile
failure of polymer interfaces as a function of welding time . Changes in the
tensile stress, mode of failure and interfacial fracture energy are
correlated to changes in the interfacial entanglements as determined from
Primitive Path Analysis. Bulk polymers fail through craze formation, followed
by craze breakdown through chain scission. At small welded interfaces are
not strong enough to support craze formation and fail at small strains through
chain pullout at the interface. Once chains have formed an average of about one
entanglement across the interface, a stable craze is formed throughout the
sample. The failure stress of the craze rises with welding time and the mode of
craze breakdown changes from chain pullout to chain scission as the interface
approaches bulk strength. The interfacial fracture energy is calculated
by coupling the simulation results to a continuum fracture mechanics model. As
in experiment, increases as before saturating at the average
bulk fracture energy . As in previous simulations of shear strength,
saturation coincides with the recovery of the bulk entanglement density. Before
saturation, is proportional to the areal density of interfacial
entanglements. Immiscibiltiy limits interdiffusion and thus suppresses
entanglements at the interface. Even small degrees of immisciblity reduce
interfacial entanglements enough that failure occurs by chain pullout and
The pyruvate and α-ketoglutarate dehydrogenase complexes of Pseudomonas aeruginosa catalyze pyocyanin and phenazine-1-carboxylic acid reduction via the subunit dihydrolipoamide dehydrogenase
Phenazines are a class of redox-active molecules produced by diverse bacteria and archaea. Many of the biological functions of phenazines, such as mediating signaling, iron acquisition, and redox homeostasis, derive from their redox activity. Although prior studies have focused on extracellular phenazine oxidation by oxygen and iron, here we report a search for reductants and catalysts of intracellular phenazine reduction in Pseudomonas aeruginosa. Enzymatic assays in cell-free lysate, together with crude fractionation and chemical inhibition, indicate that P. aeruginosa contains multiple enzymes that catalyze the reduction of the endogenous phenazines pyocyanin and phenazine-1-carboxylic acid in both cytosolic and membrane fractions. We used chemical inhibitors to target general enzyme classes and found that an inhibitor of flavoproteins and heme-containing proteins, diphenyleneiodonium, effectively inhibited phenazine reduction in vitro, suggesting that most phenazine reduction derives from these enzymes. Using natively purified proteins, we demonstrate that the pyruvate and α-ketoglutarate dehydrogenase complexes directly catalyze phenazine reduction with pyruvate or α-ketoglutarate as electron donors. Both complexes transfer electrons to phenazines through the common subunit dihydrolipoamide dehydrogenase, a flavoprotein encoded by the gene lpdG. Although we were unable to co-crystallize LpdG with an endogenous phenazine, we report its X-ray crystal structure in the apo-form (refined to 1.35 Å), bound to NAD+ (1.45 Å), and bound to NADH (1.79 Å). In contrast to the notion that phenazines support intracellular redox homeostasis by oxidizing NADH, our work suggests that phenazines may substitute for NAD+ in LpdG and other enzymes, achieving the same end by a different mechanism
Ogre-Faced, Net-Casting Spiders Use Auditory Cues to Detect Airborne Prey
Prey-capture behavior among spiders varies greatly from passive entrapment in webs to running down prey items on foot. Somewhere in the middle are the ogre-faced, net-casting spiders (Deinopidae: Deinopis) that actively capture prey while being suspended within a frame web. Using a net held between their front four legs, these spiders lunge downward to ensnare prey from off the ground beneath them. This “forward strike” is sensorially mediated by a massive pair of hypersensitive, night-vision eyes. Deinopids can also intercept flying insects with a “backward strike,” a ballistically rapid, overhead back-twist, that seems not to rely on visual cues. Past reports have hypothesized a role of acoustic detection in backward strike behavior. Here, we report that the net-casting spider, Deinopis spinosa, can detect auditory stimuli from at least 2 m from the sound source, at or above 60 dB SPL, and that this acoustic sensitivity is sufficient to trigger backward strike behavior. We present neurophysiological recordings in response to acoustic stimulation, both from sound-sensitive areas in the brain and isolated forelegs, which demonstrate a broad range of auditory sensitivity (100–10,000 Hz). Moreover, we conducted behavioral assays of acoustic stimulation that confirm acoustic triggering of backward net-casting by frequencies in harmony with flight tones of known prey. However, acoustic stimulation using higher frequency sounds did not elicit predatory responses in D. spinosa. We hypothesize higher frequencies are emitted by avian predators and that detecting these auditory cues may aid in antipredator behavior
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