bluuebunny/crossref_metadata_2025_split huggingface dataset:
Electrostatic complementarity at the interface drives transient protein-protein interactions
Authors: Grassmann Greta , Di Rienzo Lorenzo , Gosti Giorgio , Leonetti Marco , Ruocco Giancarlo , Miotto Mattia , Milanetti Edoardo 
Published: June 2023

AbstractUnderstanding the mechanisms driving bio-molecules binding and determining the resulting complexes’ stability is fundamental for the prediction of binding regions, which is the starting point for drug-ability and design. Characteristics like the preferentially hydrophobic composition of the binding interfaces, the role of van der Waals interactions, and the consequent shape complementarity between the interacting molecular surfaces are well established. However, no consensus has yet been reached on the role of electrostatic. Here, we perform extensive analyses on a large dataset of protein complexes for which both experimental binding affinity and pH data were available. Probing the amino acid composition, the disposition of the charges, and the electrostatic potential they generated on the protein molecular surfaces, we found that (i) although different classes of dimers do not present marked differences in the amino acid composition and charges disposition in the binding region, (ii) homodimers with identical binding region show higher electrostatic compatibility with respect to both homodimers with non-identical binding region and heterodimers. Interestingly, (iii) shape and electrostatic complementarity, for patches defined on short-range interactions, behave oppositely when one stratifies the complexes by their binding affinity: complexes with higher binding affinity present high values of shape complementarity (the role of the Lennard-Jones potential predominates) while electrostatic tends to be randomly distributed. Conversely, complexes with low values of binding affinity exploit Coulombic complementarity to acquire specificity, suggesting that electrostatic complementarity may play a greater role in transient (or less stable) complexes. In light of these results, (iv) we provide a novel, fast, and efficient method, based on the 2D Zernike polynomial formalism, to measure electrostatic complementarity without the need of knowing the complex structure. Expanding the electrostatic potential on a basis of 2D orthogonal polynomials, we can discriminate between transient and permanent protein complexes with an AUC of the ROC of $$\sim$$
∼
0.8. Ultimately, our work helps shedding light on the non-trivial relationship between the hydrophobic and electrostatic contributions in the binding interfaces, thus favoring the development of new predictive methods for binding affinity characterization.
Serum proteome profiling of naturally acquired Babesia rossi infection in dogs
Authors: Kuleš Josipa , Rubić Ivana , Farkaš Vladimir , Barić Rafaj Renata , Gotić Jelena , Crnogaj Martina , Burchmore Richard , Eckersall David , Mrljak Vladimir , Leisewitz Andrew L. 
Published: June 2023

AbstractBabesiosis is a disease of significant medically and veterinary importance with worldwide distribution. It is caused by intra-erythrocyte protozoal parasites, with Babesia rossi causing the most severe clinical signs of all the large Babesia parasites infecting dogs. The disease can be clinically classified into uncomplicated and complicated forms with a wide range of clinical presentations from a mild, subclinical illness to complicated forms and death. The aim of this study was to assess serum proteomic profiles from dogs with babesiosis and healthy dogs using a label-based proteomics approach. Altogether 32 dogs naturally infected with B. rossi (subdivided into 18 uncomplicated cases and 14 complicated cases of babesiosis) and 20 healthy dogs were included. There were 78 proteins with significantly different abundances between the three groups of dogs. Elucidation of proteins and pathways involved in canine babesiosis caused by B. rossi have revealed key differences associated with haemostasis, innate immune system, lipid metabolism and inflammation. Shotgun proteomic profiling allowed identification of potential serum biomarkers for differentiation of disease severity in canine babesiosis caused by B. rossi. These findings may be applicable to the study of host-parasite interactions and the development of novel therapeutic targets.
Lab2Field transfer of a robotic raspberry harvester enabled by a soft sensorized physical twin
Authors: Junge Kai , Pires Catarina , Hughes Josie 
Published: June 2023

AbstractRobotic fruit harvesting requires dexterity to handle delicate crops and development relying upon field testing possible only during the harvesting season. Here we focus on raspberry crops, and explore how the research methodology of harvesting robots can be accelerated through soft robotic technologies. We propose and demonstrate a physical twin of the harvesting environment: a sensorized physical simulator of a raspberry plant with tunable properties, used to train a robotic harvester in the laboratory regardless of season. The sensors on the twin allow for direct comparison with human demonstrations, used to tune the robot controllers. In early field demonstrations, an 80% harvesting success rate was achieved without any modifications on the lab trained robot.
Barriers to Graduate Applications: Perspectives of Undergraduate Students From Underrepresented Backgrounds in Communication Science and Disorders
Authors: Lugo Victor Alan , Wood Carla , Torres-Chavarro Michelle , Garcia-Salas Miguel 
Published: June 2023

Purpose:
The purpose of this preliminary study was to examine the perspectives of students from underrepresented backgrounds on the graduate school application process and identify ways to improve diversity, equity, inclusion, and accessibility in communication science and disorders.

Method:
A novel 15-item survey was used to solicit information about the experiences and perspectives of the graduate application process from 39 senior undergraduate students in a communication science and disorders program. Semistructured interviews were then conducted with seven students from underrepresented backgrounds to further explore perceived barriers to graduate applications and potential resources and supports.

Results:
Results demonstrated a variety of factors, including financial demands, Graduate Record Examinations requirements, and program location and prestige, that influenced student decision making during the application process. Students from underrepresented backgrounds reported applying to more programs on average but engaged in numerically fewer hours of research and practicum experiences than peers from majority backgrounds. The most significant barriers to the graduate application process included learning and mentorship challenges during COVID-19, limited experiential learning opportunities, and difficulties forming social connections. Departmental support, application assistance, and mentorship initiatives were highlighted as potential levers of change.

Conclusions:
Based on reported barriers to the graduate application process, more research is necessary to further investigate the extent these factors influence achievement, retention, and overall success of students from underrepresented backgrounds. Additional resources and supports, especially those recommended by students in this study, may serve as potential action steps to improve diversity, equity, inclusion, and accessibility in communication science and disorders programs.

Supplemental Material:

https://doi.org/10.23641/asha.23519058
Forming rocky exoplanets around K-dwarf stars
Authors: Hatalova P. , Brasser R. , Mamonova E. , Werner S. C. 
Published: June 2023

Context. New space telescopes, such as the upcoming PLATO mission, aim to detect and study thousands of exoplanets, especially terrestrial planets around main-sequence stars. This motivates us to study how these planets formed. How multiple close-in super-Earths form around stars with masses lower than that of the Sun is still an open issue. Several recent modeling studies have focused on planet formation around M-dwarf stars, but so far no studies have focused specifically on K dwarfs, which are of particular interest in the search for extraterrestrial life.
Aims. We aim to reproduce the currently known population of close-in super-Earths observed around K-dwarf stars and their system characteristics. Additionally, we investigate whether the planetary systems that we form allow us to decide which initial conditions are the most favorable.
Methods. We performed 48 high-resolution N-body simulations of planet formation via planetesimal accretion using the existing GENGA software running on GPUs. In the simulations we varied the initial protoplanetary disk mass and the solid and gas surface density profiles. Each simulation began with 12 000 bodies with radii of between 200 and 2000 km around two different stars, with masses of 0.6 and 0.8 M⊙. Most simulations ran for 20 Myr, with several simulations extended to 40 or 100 Myr.
Results. The mass distributions for the planets with masses between 2 and 12 M⊕ show a strong preference for planets with masses Mp < 6 M⊕ and a lesser preference for planets with larger masses, whereas the mass distribution for the observed sample increases almost linearly. However, we managed to reproduce the main characteristics and architectures of the known planetary systems and produce mostly long-term angular-momentum-deficit-stable, nonresonant systems, but we require an initial disk mass of 15 M⊕ or higher and a gas surface density value at 1 AU of 1500 g cm−2 or higher. Our simulations also produce many low-mass planets with M < 2 M⊕, which are not yet found in the observed population, probably due to the observational biases. Earth-mass planets form quickly (usually within a few million years), mostly before the gas disk dispersal. The final systems contain only a small number of planets with masses Mp > 10 M⊕, which could possibly accrete substantial amounts of gas, and these formed after the gas had mostly dissipated.
Conclusions. We mostly manage to reproduce observed K-dwarf exoplanetary systems from our GPU simulations.
Modélisation du repérage des indicateurs de l’altération de la transmission père enfant aux épreuves projectives (Rorschach et TAT)
Authors: Seijas Leonor 
Published: June 2023

Cet article, issu d’une thèse de doctorat, se propose d’étudier les répercussions psychiques de la migration du père sur la fonction paternelle et sur les processus de transmission à l’enfant en âge de latence.
Dans cet article, l’auteure présentera la modélisation d’indicateurs aux épreuves projectives, permettant de repérer l’altération des processus de transmission père-enfant et les perspectives d’application en clinique projective de l’enfant.
À partir d’un protocole de recherche construit avec un entretien semi-directif avec les pères articulé aux différentes épreuves qui composent un bilan psychologique de l’enfant et en appui sur la clinique du traumatisme, sont alors modélisés des indicateurs de repérage de l’altération de la transmission père-enfant aux épreuves projectives (Rorschach et TAT).
Les illustrations cliniques montreront comment, dans les protocoles des descendants, sont présents ces indicateurs, nommés « contenus énigmatiques », renvoyant à l’histoire paternelle. Ils sont une découverte féconde en ce qui concerne le repérage des répercussions psychiques de la migration du père sur la fonction paternelle et sur les processus de transmission à l’enfant.
Psychothérapies : des modèles aux stratégies d’intervention
Authors: Fouques Damien 
Published: June 2023

Vouloir évaluer les psychothérapies, c’est avant tout comprendre le chemin parcouru et notamment la controverse entre deux modèles : celui dit médical et celui dit contextuel. Après avoir mis en exergue l’évolution en marche et nécessaire vers les approches processuelles en matière de psychopathologie et de psychothérapie, nous poserons la question de savoir si une synthèse - presque une entente - pourrait être envisagée de ces deux courants bien souvent opposés. Nous développerons l’exemple des évolutions récentes en thérapies comportementales et cognitives (TCC) et interrogerons ensuite la situation particulière en France, telle qu’elle nous apparaît, entre approches psychanalytiques et TCC et ses enjeux concernant les recherches sur l’évaluation des psychothérapies.
PSMA hybrid imaging in prostate cancer – current applications and perspectives
Authors: Koehler Daniel , Berliner Christoph , Shenas Farzad , Karimzadeh Amir , Apostolova Ivayla , Klutmann Susanne , Adam Gerhard , Sauer Markus 
Published: June 2023

Background Prostate cancer (PCa) is the most common malignancy in men and the second most common tumor-associated cause of death in the male population in Germany. Prostate-specific membrane antigen (PSMA)-targeted hybrid imaging using positron emission tomography (PET) in combination with CT or MRI represents a comparably new method that gained increasing importance in the diagnostic process of PCa in recent years.
Method Current applications of PSMA hybrid imaging were summarized according to the German and European guidelines on PCa. New developments were elaborated based on a literature review of PubMed conducted in 10/22.
Results PSMA-PET/CT demonstrated higher detection rates for metastases in high-risk PCa and recurrent PCa after primary therapy than established imaging methods (CT, MRI, and bone scan). Despite promising results from prospective trials in both scenarios and substantial influence on clinical decision making, data regarding the influence of PSMA-PET on PCa-specific and overall survival are still lacking. Hence, PSMA PET/CT is recommended with a “weak” strength rating in most situations. However, its importance in new treatment options like metastasis-directed therapy or PSMA-radioligand therapy expands the scope of PSMA-PET in the clinical routine.
Conclusion PSMA-targeting hybrid imaging represents the most sensitive diagnostic test in several stages of PCa and allows the development of new treatment strategies. Prospective studies are needed to evaluate the influence of PSMA-PET on patient survival.
Key Points
Citation Format
Impact of Delayed Cord Clamping on Red Blood Cell Transfusion and Related Outcomes in Very Low Birth Weight Infants
Authors: Patel Mayuri , Gopalakrishnan Mathangi , Sundararajan Sripriya 
Published: June 2023

Objective Delayed cord clamping (DCC) for 30 to 60 seconds after birth facilitates placental transfusion, increases blood volume, and decreases red blood cell (RBC) transfusion in preterm infants. Study objective was to determine (1) RBC transfusion burden over a 5-year period, (2) impact of DCC practice on RBC transfusions, and (3) association of RBC transfusion on outcomes in very low birthweight (VLBW) preterm infants.
Study Design A retrospective medical chart review was performed in 787 VLBW infants between 2016 and 2020. Demographic factors, DCC status, number of RBC transfusions, and neonatal outcomes were determined in eligible infants. Adjusted association between DCC, RBC transfusion, and outcomes were determined using logistic and linear regression methods.
Results Of the 538 eligible VLBW infants, 62% (N = 332) received RBC transfusions. Proportion receiving RBC transfusion were significantly higher for infants <1,000 g (N = 217, 65.4%) and gestational age (GA) <29 weeks (N = 256, 77.1%) than larger (1,001–1,250 g, N = 77, 23.2% and 1,251–1,500 g, N = 38, 11.4%) and older GA ≥ 29 weeks' infants (N = 76, 22.9%, p < 0.05). Of the 81/538 (15.1%) who received DCC, 48 (59.2%) received no RBC transfusion (p < 0.001). In multivariable logistic regression analysis, preterm infants with DCC were 55% less likely to receive RBC transfusions as compared with infants with no DCC. At any given GA, the number of RBC transfusions in preterm infants with DCC was 25% lower as compared with infants without DCC (p < 0.05). Transfusion was associated with 8-fold increased odds for bronchopulmonary dysplasia and 4-fold increased odds for medical and surgically treated patent ductus arteriosus compared with no transfusion. There was no significant association of transfusion with neonatal sepsis, laser treated retinopathy of prematurity, necrotizing enterocolitis, and intraventricular hemorrhage.
Conclusion DCC was significantly associated with reduced RBC transfusion, but fewer preterm infants received DCC. Further research is needed to explore the feasibility of providing neonatal resuscitation during DCC in preterm infants.
Key Points
Hemiboronic Acid-Catalyzed Reduction of α,β-Unsaturated Ketones with Reagent-Controlled Chemoselectivity
Authors: Hall Dennis G. , Rygus Jason P. G. , Boateng Daniel B. 
Published: June 2023

AbstractThe use of an air-stable cationic hemiboronic acid catalyst for the chemoselective reduction of enones is described. By changing the identity and stoichiometry of the silane reducing agent, either the conjugate reduction products or the fully reduced products can be obtained in high selectivity. In contrast to analogous reactions catalyzed by air- and moisture-sensitive borane catalysts, the hemiboronic acid catalyzed protocol can be performed under ambient conditions. Profiling studies revealed that global reduction proceeds via a rapid initial 1,4-addition, followed by ketone deoxygenation with a rate that is highly silane-dependent.
Histoplasmosis in the Anal Canal: Case Report and Literature Review
Authors: Santos Gabriel Driemeier dos , Manna Augusto Araboni Mendes Barcelos , Santos Carlos Henrique Marques dos 
Published: June 2023

AbstractWe herein present the case of a patient with anal condylomatosis concomitant with histoplasmosis, whose diagnosis was only possible through the collection of material and the subsequent evidence of a primary pulmonary focus. Histoplasmosis is a fungal disease whose contamination occurs through the respiratory route, and it can spread to the digestive tract, but the anus is rarely affected. It is important to have a high degree of suspicion to make the diagnosis, especially in immunosuppressed patients.
Possible Therapeutics for Pseudomyxoma Peritonei: A Rare, Lethal, and the Least Investigated Disease
Authors: Nazmeen Aarifa 
Published: June 2023

AbstractPseudomyxoma peritonei (PMP) refers to a growth disorder characterized by glycoprotein neoplasm in the peritoneum, where mucin oversecretion occurs. The tumors of the appendix region are well associated with PMP; however, ovarian, colon, stomach, pancreas, and urachus tumors have also been linked to PMP. Other mucinous tumors in the pelvis, paracolic gutters, greater omentum, retrohepatic space, and Treitz ligament can be the reason for PMP. Despite being rare and having a slow growth rate, PMP can be lethal without treatment. It is treated with neoadjuvant chemotherapy with the option of cytoreductive surgery and intraperitoneal chemotherapy. In the current study, we hypothesize that there may be novel gentle ways to inhibit or eliminate the mucin. Dr. David Morris has used mucolytics—such as bromelain and N-acetyl cysteine to solubilize mucin. In the present review, we aimed to study the regulation of mucin expression by promoter methylation, and drugs that can inhibit mucin, such as boldine, amiloride, naltrexone, dexamethasone, and retinoid acid receptors antagonist. This review also explored some possible pathways, such as inhibition of Na + , Ca2+ channels and induction of DNA methyltransferase along with inhibition of ten-eleven translocation enzymes, which can be good targets to control mucin. Mucins are strong adhesive molecules that play great roles in clinging to cells or cell to cell. Besides, they have been greatly involved in metastasis and also act as disease markers for cancers. Diagnostic markers may have exclusive roles in disease initiation and progression. Therefore, the present review explores various drugs to control and target mucin in various diseases, specifically cancers.
Epidemiological Characterization of Patients with Intestinal Stomas
Authors: Carneiro Liliane Moretti , Ferreira Adriano Menis , Rigotti Marcelo Alessandro , Sokem Jaqueline Aparecida dos Santos , Giroti Alessandra Lyrio Barbosa , Serra Rodrigo Aranda , Diniz Maiara Oliveira 
Published: June 2023

Abstract
Objective To characterize the sociodemographic and clinical variables of people with intestinal stomas.
Materials and Methods We conducted a cross-sectional study with 47 patients of a Specialized Rehabilitation Center (CER II/APAE) in the municipality of Três Lagoas, state of Mato Grosso do Sul, Midwestern Brazil, from December 2019 to June 2020. Data was analyzed using inferential descriptive statistics (Anderson-Darling, Chi-squared, and Mann-Whitney normality tests).
Results Regarding the patients, 87.23% were from Três Lagoas, 51.06% were female, 40.43% were aged from 60 to 69 years, 59.57% were married, 53.19% were brown, 59.57% were catholic, 36.17% finished elementary school, 46.81% were retired, and 57.45% earned a monthly income below 1 minimum wage. Moreover, 61.70% had undergone terminal colostomy (61.70%), 61.70% had received guidance about its placing, 57.45% had it placed due to situations of urgency, 74.47% had a stoma installed due to a neoplasia, 38.30% were permanent, with 46.81% located in the inferior left quadrant (ILQ), 59.57% presented pasty effluent, 63.83% had a circular diameter, 53.19% had pouches with 2 pieces and 57.45%, with a flexible base, 87.23% had other adjunct equipment, and 95.74% had been trained in self-care. The most common complication was skin/peristomal irritant contact dermatitis (59,57%), and 65,95% of these cases were solved by teaching self-care. The type of stoma was significantly associated with the consistency of the effluent and the size of the protrusion (p > 0.05).
Conclusion The results found can support strategies to implement practices to promote health, develop new public policies, to provide training in self-care, and prevent and treat complications.
Influencing Factors of Future Specialty Choice for Undergraduate Medical Students: An Updated Experience from the UAE
Authors: Al Zubaidi Abdulqader , AlBuqaish Salama , Ali Alaa , Ibrahim Mira , Marei Shoroogh , Nugud Shomous , Nugud Ahmed 
Published: June 2023

AbstractBackground Medical students' career choices determine the prospects of the future medical workforce, thus influencing the delivery of medical care. This study aims to identify and provide information about factors affecting the selection of future specialties among medical students.Methods A cross-sectional study was conducted on students in both preclerkship and clerkship phases at a single institution in the United Arab Emirates. A self-administered questionnaire included questions about demographic data, most preferred specialties, and influential factors. The influential factors were measured using a Likert scale.Results Surgery and internal medicine were the most desired specialties, respectively. Gender has a significant role in influencing career choice. There was no association between preclerkship and clerkship students' career choices. The most influential factors were seeing good treatment outcomes and having abilities for the specialty.Conclusions Surgery and internal medicine were the most preferred specialties, even though significant gender differences existed in specialty choices among these students.