Accurate <i>ab initio</i> ro-vibronic spectroscopy of the X²&#8719; CCN radical using explicitly correlated methods

Explicitly correlated CCSD(T)-F12b calculations have been carried out with systematic sequences of correlation consistent basis sets to determine accurate near-equilibrium potential energy surfaces for the X&lt;sup&gt;2&lt;/sup&gt;&#8719; and a&lt;sup&gt;4&lt;/sup&gt;&#931;&lt;sup&gt;−&lt;/sup&gt; electronic states of the CCN radical. After including contributions due to core correlation, scalar relativity, and higher order electron correlation effects, the latter utilizing large-scale multireference configuration interaction calculations, the resulting surfaces were employed in variational calculations of the ro-vibronic spectra. These calculations also included the use of accurate spin-orbit and dipole moment matrix elements. The resulting ro-vibronic transition energies, including the Renner-Teller sub-bands involving the bending mode, agree with the available experimental data to within 3 cm&lt;sup&gt;−1&lt;/sup&gt; in all cases. Full sets of spectroscopic constants are reported using the usual second-order perturbation theory expressions. Integrated absorption intensities are given for a number of selected vibronic band origins. A computational procedure similar to that used in the determination of the potential energy functions was also utilized to predict the formation enthalpy of CCN, &#916;H&lt;sub&gt;f&lt;/sub&gt;(0K) = 161.7 &#177; 0.5 kcal/mol

The relationship between ventilatory threshold and repeated-sprint ability in competitive male ice hockey players

Background/objective The relationship between ventilatory threshold (VT1, VT2) and repeated-sprint ability (RSA) in competitive male ice hockey players was investigated. Methods Forty-three male ice hockey players aged 18–23 years competing in NCAA Division I, NCAA Division III, and Junior A level participated. Participants performed an incremental graded exercise test on a skate treadmill to determine V˙ role= presentation style= box-sizing: border-box; margin: 0px; padding: 0px; display: inline-block; line-height: normal; font-size: 14.4px; word-spacing: normal; overflow-wrap: normal; white-space: nowrap; float: none; direction: ltr; max-width: none; max-height: none; min-width: 0px; min-height: 0px; border: 0px; position: relative; \u3eV˙O2peak, VT1, and VT2 using MedGraphics Breezesuit™ software (v-slope). Participants performed an on-ice repeated shift (RSA) test consisting of 8-maximal skating bouts, lasting approximately 25 s and interspersed with 90 s of passive recovery, to determine first gate, second gate, and total sprint decrement (%dec). Pearson product-moment correlations and multiple regressions were used to assess relationships between ventilatory threshold variables (VT1, VT2, Stage at VT1, and Stage at VT2) and RSA (first gate, second gate, and total course decrement). Results Stage at VT2 was the only variable substantially correlated with first gate (r = −0.35; P \u3c 0.05), second gate (r = −0.58; P \u3c 0.001) and total course decrement (r = −0.42; P \u3c 0.05). Conclusion The results of this study demonstrated that VT is substantially associated with RSA, and VT2 is more strongly correlated with RSA than V˙ role= presentation style= box-sizing: border-box; margin: 0px; padding: 0px; display: inline-block; line-height: normal; font-size: 14.4px; word-spacing: normal; overflow-wrap: normal; white-space: nowrap; float: none; direction: ltr; max-width: none; max-height: none; min-width: 0px; min-height: 0px; border: 0px; position: relative; \u3eV˙O2peak. This study suggests that longer duration high-intensity interval training at intensities that increase workrate at VT2 may lead to possible improvements in RSA

Sameness in Biology

Homology is a biological sameness relation that is purported to hold in the face of changes in form, composition, and function. In spite of the centrality and importance of homology, there is no consensus on how we should understand this concept. The two leading views of homology, the genealogical and developmental accounts, have significant shortcomings. We propose a new account, the hierarchical-dependency account of homology, which avoids these shortcomings. Furthermore, our account provides for continuity between special, general, and serial homology.status: publishe

Tenofovir disoproxil fumarate for prevention of HIV infection in women: a phase 2, double-blind, randomized, placebo-controlled trial.

ObjectivesThe objective of this trial was to investigate the safety and preliminary effectiveness of a daily dose of 300 mg of tenofovir disoproxil fumarate (TDF) versus placebo in preventing HIV infection in women.DesignThis was a phase 2, randomized, double-blind, placebo-controlled trial.SettingThe study was conducted between June 2004 and March 2006 in Tema, Ghana; Douala, Cameroon; and Ibadan, Nigeria.ParticipantsWe enrolled 936 HIV-negative women at high risk of HIV infection into this study.InterventionParticipants were randomized 1:1 to once daily use of 300 mg of TDF or placebo.Outcome measuresThe primary safety endpoints were grade 2 or higher serum creatinine elevations (&gt;2.0 mg/dl) for renal function, grade 3 or 4 aspartate aminotransferase or alanine aminotransferase elevations (&gt;170 U/l) for hepatic function, and grade 3 or 4 phosphorus abnormalities (&lt;1.5 mg/dl). The effectiveness endpoint was infection with HIV-1 or HIV-2.ResultsStudy participants contributed 428 person-years of laboratory testing to the primary safety analysis. No significant differences emerged between treatment groups in clinical or laboratory safety outcomes. Study participants contributed 476 person-years of HIV testing to the primary effectiveness analysis, during which time eight seroconversions occurred. Two were diagnosed in participants randomized to TDF (0.86 per 100 person-years) and six in participants receiving placebo (2.48 per 100 person-years), yielding a rate ratio of 0.35 (95% confidence interval = 0.03-1.93), which did not achieve statistical significance. Owing to premature closures of the Cameroon and Nigeria study sites, the planned person-years of follow-up and study power could not be achieved.ConclusionDaily oral use of TDF in HIV-uninfected women was not associated with increased clinical or laboratory adverse events. Effectiveness could not be conclusively evaluated because of the small number of HIV infections observed during the study

Social Distancing, Psychological Mood and Physical Activity Behavior During COVID-19 in the United States

International Journal of Exercise Science 15(5): 313-329, 2022. Social distancing, during previous epidemics, has been shown to lead to poor mental health outcomes and reduced physical activity. The purpose of the present study was to examine the relationships between self-reported psychological state and physical activity behaviors of individuals under social distancing policies during the COVID-19 pandemic. 199 individuals (29.85 ± 10.22 yrs) in the United States who had been in social distancing for 2-4 weeks participated in this study. Participants answered a questionnaire regarding feelings of loneliness, depression, anxiety, mood state, and physical activity. 66.8% of participants had depressive symptoms and 72.8% had symptoms of anxiety. Loneliness was correlated with depression (r = 0.66), trait anxiety (r = 0.36), fatigue (r = 0.38), confusion (r = 0.39), and total mood disturbance (TMD; r = 0.62). Participation in total physical activity was negatively associated with depressive symptoms (r = -0.16) and TMD (r = -0.16). State anxiety was positively associated with participation in total physical activity (r = 0.22). In addition, a binomial logistic regression was performed to predict participation in sufficient physical activity. The model explained 45% of the variance in physical activity participation and correctly categorized 77% of cases. Individuals with higher vigor scores had an increased likelihood of participating in sufficient physical activity. Loneliness was associated with negative psychological mood state. Individuals with higher feelings of loneliness, depressive symptoms, trait anxiety, and negative mood state were observed to spend less time engaged in physical activity. Higher state anxiety was positively associated with engagement in physical activity

Psoriasiform pemphigus foliaceus: a report of two cases

Peer Reviewedhttp://deepblue.lib.umich.edu/bitstream/2027.42/91229/1/j.1600-0560.2012.01866.x.pd

Characterization of a site on PAI-1 that binds to vitronectin outside of the somatomedin B domain

Vitronectin and plasminogen activator inhibitor-1 (PAI-1) are proteins that interact in the circulatory system and pericellular region to regulate fibrinolysis, cell adhesion, and migration. The interactions between the two proteins have been attributed primarily to binding of the somatomedin B (SMB) domain, which comprises the N-terminal 44 residues of vitronectin, to the flexible joint region of PAI-1, including residues Arg-103, Met-112, and Gln-125 of PAI-1. A strategy for deletion mutagenesis that removes the SMB domain demonstrates that this mutant form of vitronectin retains PAI-1 binding (Schar, C. R., Blouse, G. E., Minor, K. M., and Peterson, C. B. (2008) J. Biol. Chem. 283, 10297-10309). In the current study, the complementary binding site on PAI-1 was mapped by testing for the ability of a battery of PAI-1 mutants to bind to the engineered vitronectin lacking the SMB domain. This approach identified a second, separate site for interaction between vitronectin and PAI-1. The binding of PAI-1 to this site was defined by a set of mutations in PAI-1 distinct from the mutations that disrupt binding to the SMB domain. Using the mutations in PAI-1 to map the second site suggested interactions between α-helices D and E in PAI-1 and a site in vitronectin outside of the SMB domain. The affinity of this second interaction exhibited a KD value ∼100-fold higher than that of the PAI-1-somatomedin B interaction. In contrast to the PAI-1-somatomedin B binding, the second interaction had almost the same affinity for active and latent PAI-1. We hypothesize that, together, the two sites form an extended binding area that may promote assembly of higher order vitronectin-PAI-1 complexes. © 2008 by The American Society for Biochemistry and Molecular Biology, Inc