Tag: pubmed

Phys Chem Chem Phys. 2022 Jun 14. doi: 10.1039/d2cp01725c. Online ahead of print.

ABSTRACT

Every practical method to solve the Schrödinger equation for interacting many-particle systems introduces approximations. Such methods are therefore plagued by systematic errors. For computational chemistry, it is decisive to quantify the specific error for some system under consideration. Traditionally, the primary way for such an error assessment has been benchmarking data, usually taken from the literature. However, their transferability to a specific molecular system, and hence, the reliability of the traditional approach always remains uncertain to some degree. In this communication, we elaborate on the shortcomings of this traditional way of static benchmarking by exploiting statistical analyses using one of the largest quantum chemical benchmark sets available. We demonstrate the uncertainty of error estimates in the light of the choice of reference data selected for a benchmark study. To alleviate the issues with static benchmarks, we advocate to rely instead on a rolling and system-focused approach for rigorously quantifying the uncertainty of a quantum chemical result.

PMID:35700515 | DOI:10.1039/d2cp01725c

Med Sci Sports Exerc. 2022 Jun 11. doi: 10.1249/MSS.0000000000002971. Online ahead of print.

ABSTRACT

PURPOSE: The magnitude and location of hip contact force influences the local mechanical environment of the articular tissue, driving remodelling. We used a neuromusculoskeletal model to investigate hip contact force magnitudes and their regional loading patterns on the articular surfaces in those with femoroacetabular impingement (FAI) syndrome and controls during walking.

METHODS: An EMG-assisted neuromusculoskeletal model was used to estimate hip contact forces in eligible participants with FAI syndrome (n = 41) and controls (n = 24), walking at self-selected speed. Hip contact forces were used to determine the average and spread of regional loading for femoral and acetabular articular surfaces. Hip contact force magnitude and region of loading were compared between groups using statistical parametric mapping and independent t-tests, respectively (p < 0.05).

RESULTS: All the following report comparisons with controls. Those with FAI syndrome walked with lower magnitude hip contact forces (mean difference -0.7 N·BW-1, p < 0.001) during first and second halves of stance, and with lower anteroposterior, vertical and mediolateral contact force vector components. Participants with FAI syndrome also had less between-participant variation in average regional loading which was located more anteriorly (3.8°, p = 0.035) and laterally (2.2°, p = 0.01) on the acetabulum but more posteriorly (-4.8°, p = 0.01) on the femoral head. Participants with FAI syndrome had a smaller spread of regional loading across both the acetabulum (-1.9 mm, p = 0.049) and femoral head (1 mm, p < 0.001) during stance.

CONCLUSIONS: Compared with controls, participants with FAI syndrome walked with lower magnitude hip contact forces that were constrained to smaller regions on the acetabulum and femoral head. Differences in regional loading patterns might contribute to the mechanobiological processes driving cartilage maladaptation in those with FAI syndrome.

PMID:35700435 | DOI:10.1249/MSS.0000000000002971

Med Sci Sports Exerc. 2022 Jun 11. doi: 10.1249/MSS.0000000000002969. Online ahead of print.

ABSTRACT

PURPOSE: Greater articular cartilage T1ρ magnetic resonance imaging relaxation times indicate less proteoglycan density and are linked to posttraumatic osteoarthritis development following anterior cruciate ligament reconstruction (ACLR). While changes in T1ρ relaxation times are associated with gait biomechanics, it is unclear if excessive or insufficient knee joint loading is linked to greater T1ρ relaxation times 12 months post-ACLR. The purpose of this study was to compare external knee adduction (KAM) and flexion (KFM) moments in individuals after ACLR with high vs. low tibiofemoral T1ρ relaxation profiles and uninjured controls.

METHODS: Gait biomechanics were collected in 26 uninjured controls (50% females, age 22 ± 4 yrs., BMI 23.9 ± 2.8 kg/m2) and 26 individuals after ACLR (50% females, age 22 ± 4 yrs., BMI 24.2 ± 3.5 kg/m2) at 6 and 12 months post-ACLR. ACLR-T1ρHigh (n = 9) and ACLR-T1ρLow (n = 17) groups were created based on 12-month post-ACLR T1ρ relaxation times using a k-means cluster analysis. Functional analyses of variance were used to compare KAM and KFM.

RESULTS: ACLR-T1ρHigh exhibited lesser KAM than ACLR-T1ρLow and Uninjured Controls 6 months post-ACLR. ACLR-T1ρLow exhibited greater KAM than Uninjured Controls 6 and 12 months post-ACLR. KAM increased in ACLR-T1ρHigh and decreased in ACLR-T1ρLow between 6-12 months, both groups becoming more similar to Uninjured Controls. There were scant differences in KFM between ACLR-T1ρHigh and ACLR-T1ρLow 6 or 12 months post-ACLR, but both groups demonstrated lesser KFM compared to Uninjured Controls.

CONCLUSIONS: Associations between worse T1ρ profiles and increases in KAM may be driven by the normalization of KAM in individuals who initially exhibit insufficient KAM 6-months post-ACLR.

PMID:35700436 | DOI:10.1249/MSS.0000000000002969

Orthopedics. 2022 Jun 13:1-6. doi: 10.3928/01477447-20220608-01. Online ahead of print.

ABSTRACT

Manipulation under anesthesia (MUA) after total knee arthroplasty (TKA) frequently has been used as a first-line treatment to restore functional range of motion after unsuccessful physical therapy. Although there are studies reporting that MUA assisted in restoring range of motion, there is a paucity of literature on the influence of MUA on the risk of revision TKA. The goal of our study was to determine whether MUA was associated with an increase in the rate of revision TKA within 2 years of MUA. A total of 49,310 patients within a single institution who underwent primary TKA were identified from 1999 to 2019. Data were matched at a 1:3 ratio (TKA with and without MUA, respectively) based on age, sex, and body mass index. A matched comparison cohort was conducted, with the MUA cohort having 575 patients and the no MUA cohort having 1725 patients. A statistically significant increase in the rate of noninfectious etiology revision TKA was found in the MUA cohort (7.3%) compared with the no MUA cohort (4.9%; P=.034). The most common reason for revision TKA after MUA was persistent stiffness, including arthrofibrosis and ankylosis; however, aseptic loosening, ligamentous instability, and periprosthetic fracture were found to be responsible for 21.4% of revision TKA procedures. Although MUA is a commonly performed procedure for treating stiffness after primary TKA, the orthopedic surgeon should counsel patients on the association of increased rate of revision TKA after MUA, most commonly, persistent stiffness. [Orthopedics. 20XX;XX(X):xx-xx.].

PMID:35700432 | DOI:10.3928/01477447-20220608-01

J Pediatr Hematol Oncol. 2022 Jun 15. doi: 10.1097/MPH.0000000000002502. Online ahead of print.

ABSTRACT

The number of studies evaluating teicoplanin lock therapy in coagulase-negative staphylococcus-associated catheter infection in pediatric malignancies is limited. The aim of this study was to evaluate the efficacy of teicoplanin lock therapy in pediatric cancer cases. Twenty-two patients with coagulase-negative staphylococcus-associated totally implantable venous access device infection, who had undergone teicoplanin closure treatment, were included in the study. Demographic data, number of lock treatment days, and treatment success data were obtained from the medical files of the patients. Fourteen of the patients (63.6%) had acute lymphocytic leukemia, 3 (13.6%) had acute myelocytic leukemia, and 5 (22.7%) had solid cancer. The median neutrophil count was 240×103/μL (interquartile range: 0 to 1195×103/μL). Between patients with and without catheter removal, no statistically significant difference was found in terms of baseline C-reactive protein, absolute neutrophil count, and the day of starting systemic teicoplanin treatment (P>0.05). The overall port survival rate of teicoplanin lock therapy was 72.7%. Within an average of 4 days, negative cultures of 16 (72.7%) patients whose catheters had not been removed were obtained. In conclusion, we suggest that teicoplanin lock therapy is an effective and safe treatment for catheter-related infections, caused by methicillin-resistant coagulase-negative staphylococcus.

PMID:35700426 | DOI:10.1097/MPH.0000000000002502

J Pediatr Hematol Oncol. 2022 Jun 7. doi: 10.1097/MPH.0000000000002495. Online ahead of print.

ABSTRACT

BACKGROUND: Germ cell tumors (GCTs) may occur from the neonatal period to late adulthood, characterized by extensive clinical and pathologic heterogeneity. MicroRNAs are a family of small noncoding RNAs that regulate a wide array of biological processes including carcinogenesis. MicroRNAs may be used for many purposes in clinical diagnostics. Numerous studies have proven the diagnostic value of microRNA371-373 and microRNA302/367 expression in malignant GCT. The diagnostic value of microRNA375 is disputable, because while its value is confirmed by some research data, there are still others denying it.

METHODS: The results of our own research on the relative expression of 10 microRNAs, including microRNA375, associated with GCT in the tumor tissues of 84 children and adolescents are presented.

RESULTS: In our research, overexpression of microRNA 371-373, 302/367 detected in the group of malignant GCT subtypes. Statistically significant expression of microRNA375 have been defined not only in the group of malignant GCT subtypes, but also in the group of immature teratomas. Among malignant GCTs, high expression of microRNA375 is specific for yolk sac tumors. In the group of seminomas, embryonic carcinomas, and mature teratomas expression of microRNA375 was observed imperceptible, even so the results were statistically insignificant.

CONCLUSION: Expression of microRNA 371-373, 302/367 is representative of malignant GCT subtypes. Statistically significant and high expression of microRNA375 attributable for yolk sac tumors and immature teratomas.

PMID:35700382 | DOI:10.1097/MPH.0000000000002495

Vopr Kurortol Fizioter Lech Fiz Kult. 2022;99(3):25-31. doi: 10.17116/kurort20229903125.

ABSTRACT

Epilepsy is a chronic disease characterized by recurrent, mostly unprovoked seizures with impaired motor, autonomic, mental or mental functions that occur as a result of excessive neuronal discharges in the gray matter of the cerebral cortex. The problem of the activity of medical rehabilitation for epilepsy in the professional community remains debatable, despite the obviousness of the arguments and judgments presented.

PURPOSE OF THE STUDY: Development of an effective and safe complex for the rehabilitation of young children with epilepsy, accompanied by impaired movement function.

MATERIAL AND METHODS: The study included 123 young children (from 9 to 24 months) with epilepsy accompanied by impaired motor function. By the method of simple randomization, all patients were divided into 4 groups: 3 main groups and a comparison group. All children of the study groups, except for the comparison group, received medical rehabilitation: in the 1st group – classical massage with the exception of the cervical-collar zone; in the 2nd group – kinesitherapy according to the method of V. Voigt; in the 3rd group – a complex effect, including classical massage with the exclusion of the neck-collar zone and kinesitherapy according to the method of V. Voigt. Children of the comparison group received basic therapy. The effectiveness of medical rehabilitation was analyzed using the Gross motor function classification system (GMFCS) and the Griffiths intellectual development scale.

RESULTS: Differences in GMFCS scores before and after medical rehabilitation were statistically significant in group 3. In patients with impaired movement function and suffering from epilepsy, the positive dynamics during complex rehabilitation was more pronounced than when using one isolated technique.

CONCLUSION: Complexity in planning and prescribing a course of rehabilitation determines the greatest efficiency in reducing the deficit of physical activity. With an increase in the index of epileptiform activity according to electroencephalography data without any clinical manifestations, it is not required to cancel rehabilitation measures, it is necessary to strengthen control over the patient.

PMID:35700373 | DOI:10.17116/kurort20229903125

Vopr Kurortol Fizioter Lech Fiz Kult. 2022;99(3):10-15. doi: 10.17116/kurort20229903110.

ABSTRACT

The increase in the number of cerebral strokes is accompanied by the accumulation of patients with hemiparesis. It is especially difficult to restore the function of the upper limb, in particular the hand, which significantly limits the social, domestic and labor adaptation of patients. This makes it relevant to search for new methods for restoring the functions of the hand. Today, mirror therapy is becoming increasingly popular, which, however, does not eliminate myogenic contractures in the joints of a paralyzed limb.

PURPOSE OF THE STUDY: Rationale for the use of mirror therapy in combination with myofascial stretching and postisometric relaxation in patients with hemiparesis.

MATERIAL AND METHODS: 277 patients with hemiparesis were examined, of which 68 patients were included in the main group; 209 – to the comparison group. All patients underwent a course of rehabilitation treatment for 10 days. Patients of the main group additionally received mirror therapy in combination with myofascial stretching and post-isometric relaxation: course – 10 individual sessions, session duration – 30 minutes. Upon admission and before discharge, patients were evaluated for neurological status, severity of spastic and pain syndromes; the strength of the muscles of the paralyzed upper limb according to the Lovett scale; tested self-service skills in accordance with the International Classification of Functioning, Disabilities and Health.

RESULTS: In patients of both groups, the severity of spastic and pain syndromes decreased, muscle strength increased. In the main group, these changes were more pronounced; 35 patients of the main group mastered new types of grip, which statistically significantly improved their social adaptability.

CONCLUSION: Mirror therapy in combination with soft manual therapy techniques is able to restore precise targeted movements in the joints of the hand and fingers, form different grip options, which expands the possibilities of self-care for patients.

PMID:35700371 | DOI:10.17116/kurort20229903110

Proc Natl Acad Sci U S A. 2022 Jun 21;119(25):e2202491119. doi: 10.1073/pnas.2202491119. Epub 2022 Jun 14.

ABSTRACT

Whether the size of the prefrontal cortex (PFC) in humans is disproportionate when compared to other species is a persistent debate in evolutionary neuroscience. This question has left the study of over/under-expansion in other structures relatively unexplored. We therefore sought to address this gap by adapting anatomical areas from the digital atlases of 18 mammalian species, to create a common interspecies classification. Our approach used data-driven analysis based on phylogenetic generalized least squares to evaluate anatomical expansion covering the whole brain. Our main finding suggests a divergence in primate evolution, orienting the stereotypical mammalian cerebral proportion toward a frontal and parietal lobe expansion in catarrhini (primate parvorder comprising old world monkeys, apes, and humans). Cerebral lobe volumes slopes plotted for catarrhini species were ranked as parietal∼frontal > temporal > occipital, contrasting with the ranking of other mammalian species (occipital > temporal > frontal∼parietal). Frontal and parietal slopes were statistically different in catarrhini when compared to other species through bootstrap analysis. Within the catarrhini’s frontal lobe, the prefrontal cortex was the principal driver of frontal expansion. Across all species, expansion of the frontal lobe appeared to be systematically linked to the parietal lobe. Our findings suggest that the human frontal and parietal lobes are not disproportionately enlarged when compared to other catarrhini. Nevertheless, humans remain unique in carrying the most relatively enlarged frontal and parietal lobes in an infraorder exhibiting a disproportionate expansion of these areas.

PMID:35700361 | DOI:10.1073/pnas.2202491119

J Community Psychol. 2022 Jun 14. doi: 10.1002/jcop.22896. Online ahead of print.

ABSTRACT

South Africa alongside other low-middle-income countries have been some of the hardest hit by the substance use scourge. The study sought to identify and measure treatment barriers among young adults (18-29 years) living with substance use disorders, and then examine the role of gender in the perception of treatment barriers, with a view to establish gender-based treatment specialty facilities as a strategy to promote treatment seeking among young South African women. Quantitative method was used for this study, employing simple random sampling. Exploratory factor analysis and independent samples t-tests were used as statistical measures. The identified treatment barriers were found to have a larger effect on females than males. Women were considered less likely to utilise treatment services compared to males. Health promotion practitioners and policymakers can alleviate the situation by establishing gender-based treatment facilities. that respond better to women’s needs.

PMID:35700337 | DOI:10.1002/jcop.22896