Enhancing structure relaxations for first-principles codes: an approximate Hessian approach

We present a method for improving the speed of geometry relaxation by using a harmonic approximation for the interaction potential between nearest neighbor atoms to construct an initial Hessian estimate. The model is quite robust, and yields approximately a 30% or better reduction in the number of calculations compared to an optimized diagonal initialization. Convergence with this initializer approaches the speed of a converged BFGS Hessian, therefore it is close to the best that can be achieved. Hessian preconditioning is discussed, and it is found that a compromise between an average condition number and a narrow distribution in eigenvalues produces the best optimization.Comment: 9 pages, 3 figures, added references, expanded optimization sectio

Superovulation with human chorionic gonadotropin (hCG) trigger and gonadotropin releasing hormone agonist (GnRHa) trigger differentially alter essential angiogenic factors in the endometrium in a mouse ART model†.

Gonadotropin-releasing hormone agonists (GnRHa) are used as an alternative to human chorionic gonadotropin (hCG) to trigger ovulation and decrease the risk of ovarian hyperstimulation syndrome. GnRHa is less potent at inducing ovarian vascular endothelial growth factor (VEGF), but may also affect endometrial angiogenesis and early placental development. In this study, we explore the effect of superovulation on endometrial angiogenesis during critical periods of gestation in a mouse model. We assigned female mice to three groups: natural mating or mating following injection with equine chorionic gonadotropin and trigger with GnRHa or hCG trigger. Females were killed prior to implantation (E3.5), post-implantation (E7.5), and at midgestation (E10.5), and maternal serum, uterus, and ovaries were collected. During peri-implantation, endometrial Vegfr1 and Vegfr2 mRNA were significantly increased in the GnRHa trigger group (P < 0.02) relative to the hCG group. Vegfr1 is highly expressed in the endometrial lining and secretory glands immediately prior to implantation. At E7.5, the ectoplacental cone expression of Vegfa and its receptor, Vegfr2, was significantly higher in the hCG trigger group compared to the GnRHa group (P < 0.05). Soluble VEGFR1 and free VEGFA were much higher in the serum of mice exposed to the hCG trigger compared to GnRHa group. At midgestation, there was significantly more local Vegfa expression in the placenta of mice triggered with hCG. GnRHa and hCG triggers differentially disrupt the endometrial expression of key angiogenic factors during critical periods of mouse gestation. These results may have significant implications for placental development and neonatal outcomes following human in vitro fertilization

Association between frequency of telephonic contact and clinical testing for a large, geographically diverse diabetes disease management population

Diabetes disease management (DM) programs strive to promote healthy behaviors, including obtaining hemoglobin A1c (A1c) and low-density lipoprotein (LDL) tests as part of standards of care. The purpose of this study was to examine the relationship between frequency of telephonic contact and A1c and LDL testing rates. A total of 245,668 members continuously enrolled in diabetes DM programs were evaluated for performance of an A1c or LDL test during their first 12 months in the programs. The association between the number of calls a member received and clinical testing rates was examined. Members who received four calls demonstrated a 24.1% and 21.5% relative increase in A1c and LDL testing rates, respectively, compared to members who received DM mailings alone. Response to the telephonic intervention as part of the diabetes DM programs was influenced by member characteristics including gender, age, and disease burden. For example, females who received four calls achieved a 27.7% and 23.6% increase in A1c and LDL testing, respectively, compared to females who received mailings alone; by comparison, males who were called achieved 21.2% and 19.9% relative increase in A1c and LDL testing, respectively, compared to those who received mailings alone. This study demonstrates a positive association between frequency of telephonic contact and increased performance of an A1c or LDL test in a large, diverse diabetes population participating in DM programs. The impact of member characteristics on the responsiveness to these programs provides DM program designers with knowledge for developing strategies to promote healthy behaviors and improve diabetes outcomes

Provider confidence in counseling preconception, pregnant, and postpartum patients regarding COVID‐19 vaccination: A cross‐sectional survey study

Background and Aims Healthcare provider counseling surrounding COVID‐19 vaccine in pregnancy and lactation is essential to vaccination uptake in this population; however, provider knowledge and confidence are not well characterized. We aimed to assess knowledge and confidence in COVID‐19 vaccine counseling among practitioners who provide care to pregnant persons and to describe factors associated with confidence in counseling. Methods A web‐based anonymous survey was distributed via email to a cross‐sectional convenience sample of Obstetrics and Gynecology, Primary Care, and Internal Medicine faculty at three hospitals in a single healthcare network in Massachusetts, United States. Individual demographics and institution‐specific variables were included in the survey along with questions assessing both attitudes toward COVID‐19 illness and confidence in counseling regarding the use of the vaccine in pregnancy. Results Almost all providers (151, 98.1%) reported that they received a COVID‐19 vaccine, and most (111, 72.1%) reported that they believe the benefits of the vaccine in pregnancy outweigh the risks. Forty‐one (26.6%) reported feeling very confident in counseling patients who primarily speak English about the evidence for messenger ribonucleic acid vaccination in pregnancy, and 36 (23%) reported feeling very confident in counseling patients who are not primarily English‐speaking. Forty‐three providers (28.1%) expressed strong confidence in their comfort talking to individuals with vaccine hesitancy based on historic and continued racism and systemic injustices. The sources that survey respondents most used to find information regarding COVID‐19 vaccination in pregnancy were the Centers for Disease Control (112, 74.2%), hospital‐specific resources (94, 62.3%), and the American College of Obstetricians and Gynecologists (82, 54.3%). Conclusion Ensuring that providers feel comfortable bridging the gap between their belief that the vaccine is beneficial for pregnant patients and their comfort with holding conversations with patients regarding vaccination is paramount to ensure equitable access to vaccines for pregnant patients

Measurement of the production of a W boson in association with a charm quark in pp collisions at √s = 7 TeV with the ATLAS detector

The production of a W boson in association with a single charm quark is studied using 4.6 fb−1 of pp collision data at s√ = 7 TeV collected with the ATLAS detector at the Large Hadron Collider. In events in which a W boson decays to an electron or muon, the charm quark is tagged either by its semileptonic decay to a muon or by the presence of a charmed meson. The integrated and differential cross sections as a function of the pseudorapidity of the lepton from the W-boson decay are measured. Results are compared to the predictions of next-to-leading-order QCD calculations obtained from various parton distribution function parameterisations. The ratio of the strange-to-down sea-quark distributions is determined to be 0.96+0.26−0.30 at Q 2 = 1.9 GeV2, which supports the hypothesis of an SU(3)-symmetric composition of the light-quark sea. Additionally, the cross-section ratio σ(W + +c¯¯)/σ(W − + c) is compared to the predictions obtained using parton distribution function parameterisations with different assumptions about the s−s¯¯¯ quark asymmetry

Polymorphisms at codons 108 and 189 in murine PrP play distinct roles in the control of scrapie incubation time

Rona Barron - ORCID: 0000-0003-4512-9177 https://orcid.org/0000-0003-4512-9177Item not available from this repository.Susceptibility to transmissible spongiform encephalopathies (TSEs) is associated strongly with PrP polymorphisms in humans, sheep and rodents. In mice, scrapie incubation time is controlled by polymorphisms at PrP codons 108 (leucine or phenylalanine) and 189 (threonine or valine), but the precise role of each polymorphism in the control of disease is unknown. The L108F and T189V polymorphisms are present in distinct structural regions of PrP and thus provide an excellent model with which to investigate the role of PrP structure and gene variation in TSEs. Two unique lines of transgenic mice, in which 108F and 189V have been targeted separately into the endogenous murine Prnp a gene, have been produced. TSE inoculation of inbred lines of mice expressing all allelic combinations at codons 108 and 189 has revealed a complex relationship between PrP allele and incubation time. It has been established that both codons 108 and 189 control TSE incubation time, and that each polymorphism plays a distinct role in the disease process. Comparison of ME7 incubation times in mouse lines that are heterozygous at both codons has also identified a previously unrecognized intramolecular interaction between PrP codons 108 and 189.https://doi.org/10.1099/vir.0.80525-086pubpub

The effects of improved auditory feedback on the verbalizations of an autistic child

Allowing autistic children to control the volume and direction of their auditory inputs apparently affects their language behavior. Further studies are needed, however, to determine the extent that use of devices such as the Phonic Ear will be of value in increasing vocalizations in these children.Peer Reviewedhttp://deepblue.lib.umich.edu/bitstream/2027.42/44598/1/10803_2005_Article_BF01531619.pd

Systematic analysis of SARS-CoV-2 infection of an ACE2-negative human airway cell

Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) spike (S) variants govern transmissibility, responsiveness to vaccination, and disease severity. In a screen for new models of SARS-CoV-2 infection, we identify human H522 lung adenocarcinoma cells as naturally permissive to SARS-CoV-2 infection despite complete absence of angiotensin-converting enzyme 2 (ACE2) expression. Remarkably, H522 infection requires the E484D S variant; viruses expressing wild-type S are not infectious. Anti-S monoclonal antibodies differentially neutralize SARS-CoV-2 E484D S in H522 cells as compared to ACE2-expressing cells. Sera from vaccinated individuals block this alternative entry mechanism, whereas convalescent sera are less effective. Although the H522 receptor remains unknown, depletion of surface heparan sulfates block H522 infection. Temporally resolved transcriptomic and proteomic profiling reveal alterations in cell cycle and the antiviral host cell response, including MDA5-dependent activation of type I interferon signaling. These findings establish an alternative SARS-CoV-2 host cell receptor for the E484D SARS-CoV-2 variant, which may impact tropism of SARS-CoV-2 and consequently human disease pathogenesis