Calculation of Electronic Coupling Matrix Elements for Ground and Excited State Electron Transfer Reactions: Comparison of the Generalized Mulliken–Hush and Block Diagonalization Methods

Two independent methods are presented for the nonperturbative calculation of the electronic coupling matrix element (Hab) for electron transfer reactions using ab initio electronic structure theory. The first is based on the generalized Mulliken–Hush (GMH) model, a multistate generalization of the Mulliken Hush formalism for the electronic coupling. The second is based on the block diagonalization (BD) approach of Cederbaum, Domcke, and co-workers. Detailed quantitative comparisons of the two methods are carried out based on results for (a) several states of the system Zn2OH2+ and (b) the low-lying states of the benzene–Cl atom complex and its contact ion pair. Generally good agreement between the two methods is obtained over a range of geometries. Either method can be applied at an arbitrary nuclear geometry and, as a result, may be used to test the validity of the Condon approximation. Examples of nonmonotonic behavior of the electronic coupling as a function of nuclear coordinates are observed for Zn2OH2+. Both methods also yield a natural definition of the effective distance (rDA) between donor (D) and acceptor (A) sites, in contrast to earlier approaches which required independent estimates of rDA, generally based on molecular structure data

Layer guided-acoustic plate mode biosensors for monitoring MHC-peptide interactions

The transduction signals from the immobilisation of a class I heavy chain, HLA-A2, on a layer guided acoustic plate mode device, followed by binding of beta(2)-microglobulin and subsequent selective binding of a target peptide are reported

Specificity and transfer of lower-body strength: influence of bilateral or unilateral lower-body resistance training

Appleby, BB, Cormack, SJ, and Newton, RU. Specificity and transfer of lower-body strength: Influence of bilateral or unilateral lower-body resistance training. J Strength Cond Res 33(2): 318-326, 2019-To examine the development of lower-body strength using either bilateral or unilateral resistance training. Developmental rugby players (n = 33; mean training age = 5.4 ± 2.9 years; 1 repetition maximum [1RM] 90° squat = 178 ± 27 kg) completed an 18-week randomized controlled training design (bilateral group [BIL], n = 13; unilateral group [UNI], n = 10; comparison, n = 10). The 8-week training phase involved 2 lower-body, volume-load matched resistance sessions per week (6-8 sets × 4-8 reps at 45-88% 1RM), differing only in the prescription of a bilateral (back squat) or unilateral (step-up) resistance exercise. Maximum strength was assessed by a randomized order of 1RM back squat and step-up testing and analyzed for within- and between-group differences using effect sizes (ES ± 90% confidence limits [CL]). Both training groups showed practically important improvements in their trained exercise (ES ± 90% CL: BIL = 0.67 ± 0.48; UNI = 0.74 ± 0.38) with transfer to their nontrained resistance exercise (BIL step-up = 0.27 ± 0.39: UNI squat = 0.42 ± 0.39). The difference between groups in adaptation of squat strength was unclear (BIL ES = -0.34 ± 0.55), while the UNI group showed an advantage in step-up training (ES = 0.41 ± 0.36). The results demonstrate that practically important increases in lower-body strength can be achieved using bilateral or unilateral resistance training and development of that strength may be expressed in the movement not trained, supporting the transfer of strength training between exercises of similar joint movements and muscles. Coaches may choose to incorporate unilateral strength training where the prescription of bilateral training may be inhibited

Kinetics and kinematics of the squat and step-up in well-trained rugby players

The purpose of this study was to compare and contrast the kinetics and kinematics of squat and step-up performance in well-trained athletes. Triaxial ground reaction force (GRF) and 3D kinematic data were collected in 4 maximal effort repetitions each at 70, 80, and 90% of 1 repetition maximum (1RM) of squat and step-up. The difference in concentric phase kinetics and kinematics between the squat and step-up was compared using effect sizes (ES ± 90% confidence limits [CLs]) classified as: less than 0.2 as trivial; 0.2-0.6 as small; 0.6-1.2 as moderate; and 1.2-2.0 as large. Where the 90% CL crossed negative and positive 0.2 values, the effect was considered unclear.n Ground reaction force was higher for the step-up than squat at all relative intensities per leg (peak GRF ES: 2.56 ± 0.19 to 2.70 ± 0.37; average GRF ES: 1.45 ± 0.27 to 1.48 ± 0.29). Per leg, the difference in concentric impulse favored the step-up compared with squat at 70% 1RM (ES = 0.71 ± 0.40) and 80% 1RM (ES = 0.30 ± 0.41) but was unclear at 90% 1RM (ES = -0.25 ± 0.47). The squat peak velocity was greater compared with step-up at all intensities (ES = -1.74 ± 0.48 to -1.33 ± 0.48). Despite a lower external load and a single base of support, per leg, the step-up produced comparable GRF because the squat suggesting overload provided by the step-up is sufficient for maximal strength development. Future research may investigate the efficacy of the step-up in a training intervention for the development of lower-body strength

Periodization Strategies in Older Adults: Impact on Physical Function and Health

This study compared the effect of periodized versus nonperiodized (NP) resistance training (RT) on physical function and health outcomes in older adults. METHODS: Forty-one apparently healthy untrained older adults (women = 21, men = 20; 70.9 ± 5.1 yr; 166.3 ± 8.2 cm; 72.9 ± 13.4 kg) were recruited and randomly stratified to a NP, block periodized, or daily undulating periodized training group. Outcome measures were assessed at baseline and after a 22-wk × 3 d·wk RT intervention, including; anthropometrics, body composition, blood pressure and biomarkers, maximal strength, functional capacity, balance confidence, and quality of life. RESULTS: Thirty-three subjects satisfied all study requirements and were included in analyses (women = 17, men = 16; 71.3 ± 5.4 yr; 166.3 ± 8.5 cm; 72.5 ± 13.7 kg). The main finding was that all three RT models produced significant improvements in several physical function and physiological health outcomes, including; systolic blood pressure, blood biomarkers, body composition, maximal strength, functional capacity and balance confidence, with no between-group differences. CONCLUSIONS: Periodized RT, specifically block periodization and daily undulating periodized, and NP RT are equally effective for promoting significant improvements in physical function and health outcomes among apparently healthy untrained older adults. Therefore, periodization strategies do not appear to be necessary during the initial stages of RT in this population. Practitioners should work toward increasing RT participation in the age via feasible and efficacious interventions targeting long-term adherence in minimally supervised settings

Reliability of squat kinetics in well-trained rugby players: Implications for monitoring training

The aim of this study was to determine the within-session reliability in kinetic variables of the squat in well-trained athletes during a typical resistance training protocol. Fifteen subjects completed 2 testing sessions. Session 1 was establishment of 1 repetition maximum (1RM) squat, and session 2 involved 2 sets of 2 maximal effort repetitions of the squat at 70, 80, and 90% of 1RM with 3D motion analysis and ground reaction force (GRF) measurement using 2 in-ground triaxial force plates. Reliability was calculated using typical error ± 90% confidence limits, expressed as the coefficient of variation and intraclass correlation coefficient. The smallest worthwhile change (SWC%), calculated as 0.2 × between-subject SD, was used to determine the smallest important change in performance. Peak GRF and average GRF were found to have acceptable measures of reliability with the combined left and right leg average GRF capable of detecting the SWC. Independent limb contributions were reliable (left and right, or dominant and nondominant). Reliable kinetics can be obtained in back squat performance typical of a resistance training session in well-trained athletes. This suggests that coaches integrating force plate technology within training sessions may effectively capture between 1 and 6 training sets among several athletes, facilitating analysis and intervention on larger data sets

Unilateral and bilateral lower-body resistance training does not transfer equally to sprint and change of direction performance

Given maximal strength can be developed using bilateral or unilateral resistance training, the purpose of this study was to determine the magnitude of transfer of unilateral or bilateral resistance training to sprint and change of direction (COD) performance. Thirty-three trained participants (average training age = 5.4 ± 2.9 years and 1 repetition maximum [1RM] 90° squat = 177.6 ± 26.7 kg) completed either a bilateral group (BIL, n = 13), unilateral (UNI, n = 10), or comparison (COM, n = 10) 18-week randomized controlled training design. Training involved 2 lower-body, volume-load-matched resistance sessions per week (6-8 sets × 4-8 reps at 45-88% 1RM), differing only in the prescription of a bilateral (squat) or unilateral (step-up) resistance exercise. Strength was assessed through 1RM squat and step-up, in addition to 20-m sprint and a customized 50° COD test. The effect size statistic ± 90% confidence limit (ES ± CL) was calculated to examine the magnitude of difference within and between groups at each time point. BIL and UNI groups improved their trained and nontrained strength exercise with an unclear difference in adaptation of squat strength (ES = -0.34 + 0.55). Both groups improved 20-m sprint (ES: BIL = -0.38 ± 0.49 and UNI = -0.31 ± 0.31); however, the difference between the groups was unclear (ES = 0.07 ± 0.58). Although both groups had meaningful improvements in COD performance, bilateral resistance training had a greater transfer to COD performance than unilateral resistance training (between-groups ES = 0.59 ± 0.64). Both bilateral and unilateral training improved maximal lower-body strength and sprint acceleration. However, the BIL group demonstrated superior improvements in COD performance. This finding potentially highlights the importance of targeting the underlying physiological stimulus that drives adaptation and not exercise selection based on movement specificity of the target performance

The effect of ball carrying on the sprinting speed of international rugby union players

Speed is considered to be a highly valuable ability in rugby union. One unique aspect of rugby is that players need to be effective at sprinting while carrying a rugby ball. Previous research reported that amateur club players were slower while sprinting with the ball, than without. The purpose of the current research was to examine how sprinting while carrying a ball affected the sprinting speed of international rugby players. Twenty-six international players performed 6 x 40 m sprints under three conditions: Ball One Hand (B1H), Ball Two Hands (B2H) and No Ball (NB). Timing gates were placed at the 0 m, 10 m, 30 m and the 40m mark of the sprint. The 0-10m was used to examine initial acceleration; 30-40 m was used to examine maximal velocity and the 10-30 m section to analyze the acceleration up to maximal velocity. Comparisons were also made between backs and forwards. Backs were found to be faster than forwards at each of the splits for the NB, B1H and B2H conditions (0.04 - 0.08 s,

Sequence stratigraphy, chemostratigraphy and facies analysis of Cambrian Series 2 – Series 3 boundary strata in northwestern Scotland

Globally, the Series 2 – Series 3 boundary of the Cambrian System coincides with a major carbon isotope excursion, sea-level changes and trilobite extinctions. Here we examine the sedimentology, sequence stratigraphy and carbon isotope record of this interval in the Cambrian strata (Durness Group) of NW Scotland. Carbonate carbon isotope data from the lower part of the Durness Group (Ghrudaidh Formation) show that the shallow-marine, Laurentian margin carbonates record two linked sea-level and carbon isotopic events. Whilst the carbon isotope excursions are not as pronounced as those expressed elsewhere, correlation with global records (Sauk I – Sauk II boundary and Olenellus biostratigraphic constraint) identifies them as representing the local expression of the ROECE and DICE. The upper part of the ROECE is recorded in the basal Ghrudaidh Formation whilst the DICE is seen around 30m above the base of this unit. Both carbon isotope excursions co-occur with surfaces interpreted to record regressive–transgressive events that produced amalgamated sequence boundaries and ravinement/flooding surfaces overlain by conglomerates of reworked intraclasts. The ROECE has been linked with redlichiid and olenellid trilobite extinctions, but in NW Scotland, Olenellus is found after the negative peak of the carbon isotope excursion but before sequence boundary formation

Helicobacter pylori and cancer among adults in Uganda

Data from Africa on infection with Helicobacter pylori (H. pylori) are sparse. Therefore, as part of an epidemiological study of cancer in Uganda, we investigated the prevalence and determinants of antibodies against H. pylori among 854 people with different cancer types and benign tumours. Patients were recruited from hospitals in Kampala, Uganda, interviewed about various demographic and lifestyle factors and tested for antibodies against H. pylori. In all patients combined, excluding those with stomach cancer (which has been associated with H. pylori infection), the prevalence of antibodies was 87% (723/833) overall, but declined with increasing age (p = 0.02) and was lower among people who were HIV seropositive compared to seronegative (p <0.001). Otherwise, there were few consistent epidemiological associations. Among those with stomach cancer, 18/21 (86%) had anti-H. pylori antibodies (odds ratio 0.8, 95% confidence intervals 0.2–2.9, p = 0.7; estimated using all other patients as controls, with adjustment for age, sex and HIV serostatus). No other cancer site or type was significantly associated with anti-H. pylori antibodies. The prevalence of H. pylori reported here is broadly in accord with results from other developing countries, although the determinants of infection and its' role in the aetiology of gastric cancer in Uganda remain unclear