Now showing items 21-40 of 9818

    • Vibrational Dynamics at Aqueous–Mineral Interfaces

      Center for Complex Materials from First Principles (CCM) (Temple University) (2022-01-31)
      The dynamics of water at mineral surfaces has attracted much attention due to the marked differences, compared to the bulk, in the ability of interfacial water populations to redistribute vibrational energy, largely due to perturbations in the local hydrogen-bonding environments at interfaces. However, many unanswered questions persist regarding these geochemically and technologically relevant systems. The evolution of our understanding and current state-of-the-art interpretation are reviewed for three important mineral/aqueous interfaces (Al2O3, SiO2, and CaF2). While we focus on time-resolved vibrational Sum Frequency Generation (vSFG), as it is inherently surface specific, we include complementary time-resolved techniques such as IR and THz spectroscopies, which combined can provide a broader picture of interfacial dynamics at mineral surfaces. We show that vibrational dynamics are uniquely positioned to inform on structure at interfaces, which could be missed using conventional static vibrational spectra. Insights presented here shine light on previous successes and suggest future avenues for transient vibrational spectroscopy at mineral/aqueous interfaces.
    • Functional remodelling of perinuclear mitochondria alters nucleoplasmic Ca2+ signalling in heart failure

      Cardiovascular Research Center (Temple University) (2022-10-03)
      Mitochondrial dysfunction in cardiomyocytes is a hallmark of heart failure development. Although initial studies recognized the importance of different mitochondrial subpopulations, there is a striking lack of direct comparison of intrafibrillar (IF) versus perinuclear (PN) mitochondria during the development of HF. Here, we use multiple approaches to examine the morphology and functional properties of IF versus PN mitochondria in pressure overload-induced cardiac remodelling in mice, and in non-failing and failing human cardiomyocytes. We demonstrate that PN mitochondria from failing cardiomyocytes are more susceptible to depolarization of mitochondrial membrane potential, reactive oxygen species generation and impairment in Ca2+ uptake compared with IF mitochondria at baseline and under physiological stress protocol. We also demonstrate, for the first time to our knowledge, that under normal conditions PN mitochondrial Ca2+ uptake shapes nucleoplasmic Ca2+ transients (CaTs) and limits nucleoplasmic Ca2+ loading. The loss of PN mitochondrial Ca2+ buffering capacity translates into increased nucleoplasmic CaTs and may explain disproportionate rise in nucleoplasmic [Ca2+] in failing cardiomyocytes at increased stimulation frequencies. Therefore, a previously unidentified benefit of restoring the mitochondrial Ca2+ uptake may be normalization of nuclear Ca2+ signalling and alleviation of altered excitation–transcription, which could be an important therapeutic approach to prevent adverse cardiac remodelling. This article is part of the theme issue ‘The cardiomyocyte: new revelations on the interplay between architecture and function in growth, health, and disease’.
    • Emergence of SARS-CoV-2 Omicron lineages BA.4 and BA.5 in South Africa

      Institute for Genomics and Evolutionary Medicine (iGEM) (Temple University), NGS-SA Consortium (2022-06-27)
      Three lineages (BA.1, BA.2 and BA.3) of the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) Omicron variant of concern predominantly drove South Africa’s fourth Coronavirus Disease 2019 (COVID-19) wave. We have now identified two new lineages, BA.4 and BA.5, responsible for a fifth wave of infections. The spike proteins of BA.4 and BA.5 are identical, and similar to BA.2 except for the addition of 69–70 deletion (present in the Alpha variant and the BA.1 lineage), L452R (present in the Delta variant), F486V and the wild-type amino acid at Q493. The two lineages differ only outside of the spike region. The 69–70 deletion in spike allows these lineages to be identified by the proxy marker of S-gene target failure, on the background of variants not possessing this feature. BA.4 and BA.5 have rapidly replaced BA.2, reaching more than 50% of sequenced cases in South Africa by the first week of April 2022. Using a multinomial logistic regression model, we estimated growth advantages for BA.4 and BA.5 of 0.08 (95% confidence interval (CI): 0.08–0.09) and 0.10 (95% CI: 0.09–0.11) per day, respectively, over BA.2 in South Africa. The continued discovery of genetically diverse Omicron lineages points to the hypothesis that a discrete reservoir, such as human chronic infections and/or animal hosts, is potentially contributing to further evolution and dispersal of the virus.
    • First Extraction of Polarized Sea Asymmetry from Weak Boson Production in Proton–Proton Collisions

      Cocuzza, Christopher; Metz, Andreas (2022-03-15)
      We present a global QCD analysis of spin-dependent parton distribution functions (PDFs) that includes the latest polarized W-lepton production data from the STAR collaboration at RHIC. These data allow the first data-driven extraction of a nonzero polarized light quark sea asymmetry Δu¯−Δd¯ within a global QCD framework with minimal theoretical assumptions.
    • Generalized parton distributions from lattice QCD with asymmetric momentum transfer: Unpolarized quarks

      Bhattacharya, Shohini; Cichy, Krzysztof; Constantinou, Martha; Dodson, Jack; Gao, Xiang; Metz, Andreas; Mukherjee, Swagato; Scapellato, Aurora; Steffens, Fernanda; Zhao, Yong; Constantinou|0000-0002-6988-1745; Scapellato|0000-0002-3891-1411 (2022-12-26)
      Traditionally, lattice QCD computations of generalized parton distributions (GPDs) have been carried out in a symmetric frame, where the transferred momentum is symmetrically distributed between the incoming and outgoing hadrons. However, such frames are inconvenient since they require a separate calculation for each value of the momentum transfer, increasing significantly the computational cost. In this work, by focusing on the quasidistribution approach, we lay the foundation for faster and more effective lattice QCD calculations of GPDs exploiting asymmetric frames, with freedom in the transferred momentum distribution. An important ingredient of our approach is the Lorentz covariant parametrization of the matrix elements in terms of Lorentz-invariant amplitudes, which allows one to relate matrix elements in different frames. We also use this amplitude approach to propose a new definition of quasi-GPDs that is frame independent and, more importantly, may lead to smaller power corrections in the matching relations to the light-cone GPDs. We demonstrate the efficacy of the formalism through numerical calculations using one ensemble of Nf=2+1+1 twisted-mass fermions with a clover improvement. The value of the light-quark masses lead to a pion mass of about 260 MeV. Concentrating on the proton, and limiting ourselves to a vanishing longitudinal momentum transfer to the target, we extract the invariant amplitudes from matrix element calculations in both the symmetric and asymmetric frame and obtain results for the twist-2 light-cone GPDs for unpolarized quarks, that is, H and E.
    • The role of PET in the management of sarcoidosis

      Temple University. Hospital (2022-07-16)
      Purpose of review: PET has emerged as method to determine the location and extent of disease activity in sarcoidosis. As most clinicians do not routinely utilize PET in the management of sarcoidosis, an understanding of the imaging technique is needed to comprehend the impact that PET abnormalities have on diagnosis, prognosis, and treatment. Recent findings: Although PET can detect inflammation because of sarcoidosis throughout the body, it is most often utilized for the diagnosis of cardiac sarcoidosis for which it may provide information about prognosis and adverse events. Whenever PET is combined with cardiac magnetic resonance (CMR), clinicians may be able to increase the diagnostic yield of imaging. Furthermore, PET abnormalities have the potential to be utilized in the reduction or augmentation of therapy based on an individual's response to treatment. Although various biomarkers are used to monitor disease activity in sarcoidosis, an established and reproducible relationship between PET and biomarkers does not exist. Summary: PET has the potential to improve the diagnosis of sarcoidosis and alter treatment decisions but prospective trials are needed to define the role of PET while also standardizing the performance and interpretation of the imaging modality.
    • Role of circular RNA cdr1as in modulation of macrophage phenotype

      Aging + Cardiovascular Discovery Center (Temple University) (2022-10-01)
      Aims: Macrophages are crucial for the initiation and resolution of an inflammatory response. Non-coding circular RNAs are ubiquitously expressed in mammalian tissue, highly conserved among species, and recently implicated in the regulation of macrophage activation. We sought to determine whether circRNAs modulate monocyte/macrophage biology and function. Materials and Methods: We performed circRNA microarray analyses to assess transcriptome changes using RNA isolated from bone marrow derived macrophages polarized to a pro-inflammatory phenotype (INFγ + TNFα) or an anti-inflammatory phenotype (IL-10, IL-4, and TGF-β). Among differentially expressed circRNAs, circ-Cdr1as was chosen for further investigation. Additionally, we performed loss or gain of function studies to investigate if circ-Cdr1as is involved in phenotypic switching. For gain of function, we overexpressed circ-Cdr1as using pc3.1 plasmid with laccase2 flanking regions to promote circularization. For loss of function, we used a lentiviral short hairpin RNA targeting the circ-Cdr1as splicing junction. Key findings: Among circRNAs that are highly conserved and differentially expressed in pro- and anti-inflammatory lineages, circ-Cdr1as was one of the most downregulated in pro-inflammatory macrophages and significantly upregulated in anti-inflammatory macrophages in vitro. Overexpression of circ-Cdr1as increased transcription of anti-inflammatory markers and percentage of CD206+ cells in naïve and pro-inflammatory macrophages in vitro. Meanwhile, knockdown decreased transcription of anti-inflammatory markers and increased the percentage of CD86+ cells in naïve and anti-inflammatory macrophages in vitro. Significance: This study suggests that circ-Cdr1as plays a key role in regulating anti-inflammatory phenotype of macrophages and may potentially be developed as an anti-inflammatory regulator in tissue inflammation.
    • Mitochondrial fission in hepatocytes as a potential therapeutic target for nonalcoholic steatohepatitis

      Cardiovascular Research Center (Temple University) (2022-09-05)
      Aim: The mitochondria are highly plastic and dynamic organelles; mitochondrial dysfunction has been reported to play causative roles in diabetes, cardiovascular diseases, and nonalcoholic fatty liver disease (NAFLD). However, the relationship between mitochondrial fission and NAFLD pathogenesis remains unknown. We aimed to investigate whether alterations in mitochondrial fission could play a role in the progression of NAFLD. Methods: Mice were fed a standard diet or choline-deficient, L-amino acid-defined (CDAA) diet with vehicle or mitochondrial division inhibitor-1. Results: Substantial enhancement of mitochondrial fission in hepatocytes was triggered by 4 weeks of feeding and was associated with changes reflecting the early stage of human nonalcoholic steatohepatitis (NASH), steatotic change with liver inflammation, and hepatocyte ballooning. Excessive mitochondrial fission inhibition in hepatocytes and lipid metabolism dysregulation in adipose tissue attenuated liver inflammation and fibrogenesis but not steatosis and the systemic pathological changes in the early and chronic fibrotic NASH stages (4- and 12-week CDAA feeding). These beneficial changes due to the suppression of mitochondrial fission against the liver and systemic injuries were associated with decreased autophagic responses and endoplasmic reticulum stress in hepatocytes. Injuries to other liver cells, such as endothelial cells, Kupffer cells, and hepatic stellate cells, were also attenuated by the inhibition of mitochondrial fission in hepatocytes. Conclusions: Taken together, these findings suggest that excessive mitochondrial fission in hepatocytes could play a causative role in NAFLD progression by liver inflammation and fibrogenesis through altered cell cross-talk. This study provides a potential therapeutic target for NAFLD.
    • L2 listening comprehension: Theory and research

      Wagner, Elvis; Wagner|0000-0003-2332-3323 (2022-08-04)
      This chapter examines how L2 listening ability has been modeled and operationalized in the research literature, and provides a critical overview of the dominant models. It also describes how researchers have used both taxonomies of listening skills as well as data-driven approaches to creating models of listening ability. The chapter then provides a critical discussion of how the constructs of L2 listening ability have been operationalized and measured by empirical researchers. The chapter concludes with an analysis of why models and operationalizations of L2 listening ability have often neglected to include or focus on those aspects of language that are unique to listening ability.
    • Polarized antimatter in the proton from a global QCD analysis

      Cocuzza, C.; Melnitchouk, W.; Metz, A.; Sato, N. (2022-08-23)
      We present the first simultaneous global QCD analysis of spin-dependent parton distribution functions alongside their spin-averaged counterparts and pion, kaon, and unidentified hadron fragmentation functions. This analysis includes all data relevant for constraining the polarized light quark sea asymmetry Δ¯u−Δ¯d, in particular the latest polarized W-lepton production data from the STAR Collaboration at RHIC and semi-inclusive deep inelastic scattering data from COMPASS, allowing the most robust extraction available with minimal theoretical assumptions. We also extract a self-consistent set of antiquark polarization ratios Δ¯u/¯u and Δ¯d/¯d and determine the signs of the truncated contributions to the proton spin from the light antiquarks.
    • A proposed nomenclature for spinal imaging and interventional procedural reporting

      Gill, Jatinder S.; Cohen, Steven P.; Simopoulos, Thomas T.; Furman, Michael B.; Hayek, Salim M.; Van Boxem, Koen; Kennedy, David J.; Hooten, W. Michael; Shah, Vinil; Stojanovic, Milan P. (2022-05-20)
      Objective: To develop precise universal standard interventional spine nomenclature for reporting procedural details and anatomy. Methods: There is no comprehensive nomenclature of spinal imaging anatomy that can be used for anatomical and procedural reporting. Given this critical lack of unifying terminology, a system of nomenclature was developed de novo by expert consensus, based upon clinical needs, and previously published reports. Results: Nomenclature for anatomical and spine procedural reporting for interlaminar and transforaminal approaches was developed using zones in each view. Separate nomenclature for medial branch procedural reporting and discs and vertebral body location and procedural reporting is also presented. Conclusion: There is a need for a unified anatomical location reporting system in interventional spine. The first step is the development of a precise, simple, and intuitive nomenclature, as reported here. The second is ratification followed by dissemination and adoption in clinical practice.
    • 92 ASCS Treatment Impact on Length of Stay Data and Costs for Patients with Small Burns

      Carter, Jeffrey E.; Carson, Joshua S.; Rae, Lisa; Saquib, Syed F.; Wibbenmeyer, Lucy; Hickerson, William L.; Rae|0000-0003-1758-5618 (2022-03-23)
      Introduction: Small burns with a total body surface area (TBSA) of < 20% account for the large majority (92%) of burn injury hospital admissions. Autologous skin cell suspension (ASCS) is a novel treatment for acute thermal burn injuries – including small burns -- that is associated with significantly lower donor skin requirements than split-thickness skin grafts, the traditional standard of care (SOC). The ASCS treatment indication was recently expanded from adult patients to include pediatric patients. Previously modeled analyses suggested that ASCS use is associated with a lower hospital length of stay (LOS) and costs savings versus SOC. This study evaluated whether real-world data (RWD) corroborate these findings in small burns and in both adult and pediatric populations. Methods: Data were collected from January 2019 through August 2020 from 500 facilities in the United States. Adult patients (age ≥ 21) and pediatric patients (< age 21) receiving inpatient burn treatment with ASCS were identified and matched to patients receiving SOC based on sex, age, TBSA < 20%, and comorbidities. Based on typical BEACON model outcomes, LOS was assumed to account for 70% of total costs and was used as a proxy to assess the data. LOS was assumed to cost $7,554 per day. Mean LOS and costs were calculated for the ASCS and SOC adult and pediatric cohorts. The incremental revenue associated with changes in inpatient capacity was also analyzed. Results: A total of 151 ASCS and 2,243 SOC adult cases and 19 ASCS and 341 SOC pediatric cases were identified. In adults, the SOC cohort had a higher percentage of patients with TBSA < 20% than the ASCS cohort (82.9% vs. 55.0%). For small burns, sixty-three matches were made for each adult cohort, and seven matches were made for each pediatric cohort. For adults, LOS was 18.5 days with ASCS use and 20.6 days with SOC use (difference: 2.1 days [10.2%]). For pediatrics, the ASCS LOS was 18.6 days, and the SOC LOS was 21.4 days (difference: 2.9 days [15.4%]). This difference led to cost savings of $15,587.62 per adult ASCS patient. Total cost savings with ASCS adult patients were $22,268.03 per patient. The reduced LOS with ASCS adult patients resulted in an increased capacity of 2.0 inpatients per bed per year, which was estimated to increase hospital revenue by $83,894 per burn unit bed annually. Pediatric cost results and savings were similar. Conclusion: This RWD analysis shows that small burn treatment with ASCS is associated with reduced LOS and substantial cost savings compared with SOC in both adult and pediatric populations, supporting the validity of previous model projections. ASCS use may also significantly increase hospital revenue related to increased inpatient capacity.
    • Developing Automated Computer Algorithms to Phenotype Periodontal Disease Diagnoses in Electronic Dental Records

      Patel, Jay; Brandon, Ryan; Tellez, Marisol; Albandar, Jasim M.; Rao, Rishi; Krois, Joachim; Wu, Huanmei; Patel|0000-0003-0559-5958; Albandar|0000-0001-7801-3811; Wu|0000-0003-0346-6044 (2022-11-22)
      Objective: Our objective was to phenotype periodontal disease (PD) diagnoses from three different sections (diagnosis codes, clinical notes, and periodontal charting) of the electronic dental records (EDR) by developing two automated computer algorithms. Methods: We conducted a retrospective study using EDR data of patients (n = 27,138) who received care at Temple University Maurice H. Kornberg School of Dentistry from January 1, 2017 to August 31, 2021. We determined the completeness of patient demographics, periodontal charting, and PD diagnoses information in the EDR. Next, we developed two automated computer algorithms to automatically diagnose patients' PD statuses from clinical notes and periodontal charting data. Last, we phenotyped PD diagnoses using automated computer algorithms and reported the improved completeness of diagnosis. Results: The completeness of PD diagnosis from the EDR was as follows: periodontal diagnosis codes 36% (n = 9,834), diagnoses in clinical notes 18% (n = 4,867), and charting information 80% (n = 21,710). After phenotyping, the completeness of PD diagnoses improved to 100%. Eleven percent of patients had healthy periodontium, 43% were with gingivitis, 3% with stage I, 36% with stage II, and 7% with stage III/IV periodontitis. Conclusions: We successfully developed, tested, and deployed two automated algorithms on big EDR datasets to improve the completeness of PD diagnoses. After phenotyping, EDR provided 100% completeness of PD diagnoses of 27,138 unique patients for research purposes. This approach is recommended for use in other large databases for the evaluation of their EDR data quality and for phenotyping PD diagnoses and other relevant variables.
    • Rates of Sensorineural Hearing Loss and Revision Surgery After Stapedotomy: A Single-institution Experience Using the Nitinol Prosthesis

      Quimby, Alexandra E.; Parekh, Manan; Darwich, Nabil F.; Hwa, Tiffany P.; Eliades, Steven J.; Brant, Jason A.; Bigelow, Douglas C.; Ruckenstein, Michael J. (2022-12-02)
      Background: Historically, stapedectomy complication rates are quoted as 1% profound postoperative sensorineural hearing loss (SNHL), 5%–10% nonprofound SNHL, and 5%–10% revision surgery. Objective: We sought to reassess rates of post-stapedotomy complications based on our experience using contemporary surgical technique. Methods: A retrospective case series was carried out at an academic tertiary referral center. Adult patients undergoing stapedotomy from 2013 to 2020 were included. Primary outcomes were rates of hearing loss and revision surgery. Rates of dizziness, tinnitus, dysgeusia, and proportions of patients who achieved air-bone gap (ABG) closure at 8–12 weeks postoperatively were also assessed. Results: Four hundred sixty-eight stapedotomies in 399 patients with a median follow-up duration of 99 days (range, 11–5134) were reviewed. One patient (0.21%) suffered profound SHNL and 15 (3.20%) patients suffered nonprofound SNHL. The revision rate for stapedotomies from our institution was 4.49% (21 total revision surgeries). In 277 operations (59.19%), the patient had closure of the ABG within 10 dB. A further 132 (28.21%) had closure of the ABG between 10 and 20 dB. Air pure-tone audiometry scores improved by an average of 25.03 dB. Eighty-three (17.74%) patients complained of postoperative dizziness, which resolved by the time of the first follow-up appointment in all but 26 (5.56%). Seventeen patients (3.63%) complained of tinnitus, and 22 (4.70%) complained of dysgeusia. Conclusions: SNHL, complications, and revision rates for stapedotomy in the modern era may be substantially lower than those currently presented to patients based on classic techniques and historical data.
    • An examination of the moderating role of growth mindset in the relation between social stress and externalizing behaviors among adolescents

      Walker, Kelsey A.; Jiang, Xu (2022-01-28)
      Introduction: Experiencing elevated stress increases the risk of further difficulties in mental health, including externalizing behaviors in adolescents. There is a need for understanding the factors that help adolescents mitigate social stress to prevent problematic externalizing behaviors. Growth mindset has been found to be a promising protective factor in adolescent development including mental health. This study aimed to examine the potential buffering role of growth mindset of thoughts-emotion-and-behaviors in the context of two types of social stress (i.e., family and peer) to reduce externalizing behaviors among adolescents. Methods: The sample is composed of 399 adolescents (age range 14–18 years, M = 16.22, SD = 1.21; 56.4% female, 42.3% male, 1.3% gender-nonconforming or variant) from a large, urban, diverse high school in the United States. Adolescent self-reports were administered at one time. Results: Moderation analyses revealed that growth mindset of thoughts, emotion, and behaviors moderate the association between family stress and externalizing behaviors. The magnitude of this association weakened as the level of growth mindset increased, supporting the buffering effect of the moderator. Neither the moderation effect of growth mindset nor the main effects of peer stress and growth mindset were significant in predicting externalizing behaviors. Conclusion: Taken together, the findings suggested that growth mindset has protective effects in reducing externalizing behaviors when adolescents experience family stress. Future directions and implications are discussed.
    • Opportunities to More Comprehensively Assess Sexual Violence Experience in Veterans Health Administration Medical Records Data

      Hollis, Brittany F.; Kim, Nadejda; Youk, Ada; Dichter, Melissa E. (2022-08-30)
      Introduction: Experience of sexual violence (SV) is prevalent among the Veteran population and associated with many negative mental and physical health outcomes including suicidal behavior, obesity, post-traumatic stress disorder, anxiety, depression, and poor sexual and reproductive functioning. Although Veterans of any gender may experience SV, women Veterans are particularly at risk. Research on SV among Veterans has focused primarily on the experience of SV during military service (military sexual trauma, MST), although Veterans may also experience SV prior to and following military service. The aim of the current study was to construct a more comprehensive method of identifying SV among Veterans Health Administration (VHA) patients as documented in medical records in a national cohort of 325,907 Veterans who used VHA care between 2000 and 2018 in order to inform future research in this area. Method: We used three indicators to identify SV in VHA medical records: (a) the MST screen, (b) the sexual violence item of the intimate partner violence (IPV) screen, and (c) International Classification of Disorders (ICD) codes (versions 9 and 10) representing adult sexual abuse and assault. Univariate descriptive analyses were conducted to determine the exclusivity and overlap of the SV measures. Results: The universal MST screen was the most commonly identified indicator of SV in the data. However, including the IPV and ICD indicators identified an additional 5% of Veterans who had experienced SV, accounting for thousands of patients. Discussion: The results of the current study indicate that using the three-pronged approach of SV collection is a more comprehensive method of identifying patient SV experience through VHA medical records and contributes uniquely to the methodology of studying social factors’ impact on health care. Clinical screening and documentation of SV allow for the assessment of health impacts and trends through examination of medical records data.
    • Learning the Language of Medical Device Innovation: A Longitudinal Interdisciplinary Elective for Medical Students

      Maloney, Lauren M.; Hakimi, Mathew; Hays, Thomas; Adachi, Joseph; Chau, Annie; Esper, Brecken S.; Koulouris, Vasilios; Kung, Preston; Meier, Karl R.; Schum, Ryan S.; Sha, Sha; Wong, Ada; Wu, Ariel; Yin, Wei; Page, Christopher R. (2022-05-03)
      Problem: Physicians are playing a growing role as clinician–innovators. Academic physicians are well positioned to contribute to the medical device innovation process, yet few medical school curricula provide students opportunities to learn the conceptual framework for clinical needs finding, needs screening, concept generation and iterative prototyping, and intellectual property management. This framework supports innovation and encourages the development of valuable interdisciplinary communication skills and collaborative learning strategies. Approach: Our university offers a novel 3-year-long medical student Longitudinal Interdisciplinary Elective in Biodesign (MSLIEB) that teaches medical device innovation in 4 stages: (1) seminars and small-group work, (2) shared clinical experiences for needs finding, (3) concept generation and product development by serving as consultants for biomedical engineering capstone projects, and (4) reflection and mentorship. The MSLIEB objectives are to: create a longitudinal interdisciplinary peer mentorship relationship between undergraduate biomedical engineering students and medical students, and encourage codevelopment of professional identities in relation to medical device innovation. Outcomes: The MSLIEB enrolled 5 entering cohorts from 2017 to 2021 with a total of 37 medical student participants. The first full entering cohort of 12 medical students produced 8 mentored biomedical engineering capstone projects, 7 of which were based on clinical needs statements derived from earlier in the elective. Medical student participants have coauthored poster and oral presentations; contributed to projects that won WolfieTank, a university-wide competition modeled after the television show Shark Tank; and participated in the filing of provisional patents. Students reflecting on the course reported a change in their attitude towards existing medical problems, felt better-equipped to collaboratively design solutions for clinical needs, and considered a potential career path in device design. Next Steps: The MSLIEB will be scaled up by recruiting additional faculty, broadening clinical opportunities to include the outpatient setting, and increasing medical student access to rapid prototyping equipment.
    • Molecular states and spin crossover of hemin studied by DNA origami enabled single-molecule surface-enhanced Raman scattering†

      Institute for Computational Molecular Science (Temple University) (2022-10-28)
      The study of biologically relevant molecules and their interaction with external stimuli on a single molecular scale is of high importance due to the availability of distributed rather than averaged information. Surface enhanced Raman scattering (SERS) provides direct chemical information, but is rather challenging on the single molecule (SM) level, where it is often assumed to require a direct contact of analyte molecules with the metal surface. Here, we detect and investigate the molecular states of single hemin by SM-SERS. A DNA aptamer based G-quadruplex mediated recognition of hemin directs its placement in the SERS hot-spot of a DNA Origami Nanofork Antenna (DONA). The configuration of the DONA structure allows the molecule to be trapped at the plasmonic hot-spot preferentially in no-contact configuration with the metal surface. Owing to high field enhancement at the plasmonic hot spot, the detection of a single folded G-quadruplex becomes possible. For the first time, we present a systematic study by SM-SERS where most hemin molecule adopt a high spin and oxidation state (III) that showed state crossover to low spin upon strong-field-ligand binding. The present study therefore, provides a platform for studying biologically relevant molecules and their properties at SM sensitivity along with demonstrating a conceptual advancement towards successful monitoring of single molecular chemical interaction using DNA aptamers.
    • DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science

      Teale, Andrew M.; Helgaker, Trygve; Savin, Andreas; Adamo, Carlo; Aradi, Bálint; Arbuznikov, Alexei V.; Ayers, Paul W.; Baerends, Evert Jan; Barone, Vincenzo; Calaminici, Patrizia; Cancès, Eric; Carter, Emily A.; Chattaraj, Pratim Kumar; Chermette, Henry; Ciofini, Ilaria; Crawford, T. Daniel; De Proft, Frank; Dobson, John F.; Draxl, Claudia; Frauenheim, Thomas; Fromager, Emmanuel; Fuentealba, Patricio; Gagliardi, Laura; Galli, Giulia; Gao, Jiali; Geerlings, Paul; Gidopoulos, Nikitas; Gill, Peter M.W.; Gori-Giorgi, Paola; Görling, Andreas; Gould, Tim; Grimme, Stefan; Gritsenko, Oleg; Jensen, Hans Jørgen Aagaard; Johnson, Erin R.; Jones, Robert O.; Kaupp, Martin; Köster, Andreas M.; Kronik, Leeor; Krylov, Anna I.; Kvaal, Simen; Laestadius, Andre; Levy, Mel; Lewin, Mathieu; Liu, Shubin; Loos, Pierre-François; Maitra, Neepa T.; Neese, Frank.; Perdew, John P.; Pernal, Katarzyna; Pernot, Pascal; Piecuch, Piotr; Rebolini, Elisa; Reining, Lucia; Romaniello, Pina; Ruzsinszky, Adrienn; Salahub, Dennis R.; Scheffler, Matthias; Schwerdtfeger, Peter; Staroverov, Viktor N.; Sun, Jianwei; Tellgren, Erik; Tozer, David J.; Trickey, Samuel B.; Ullrich, Carsten A.; Vela, Alberto; Vignale, Giovanni; Wesonlowski, Tomasz A.; Xu, Xin; Yang, Weitao; Perdew|0000-0003-4237-824X (2022-08-10)
      In this paper, the history, present status, and future of density-functional theory (DFT) is informally reviewed and discussed by 70 workers in the field, including molecular scientists, materials scientists, method developers and practitioners. The format of the paper is that of a roundtable discussion, in which the participants express and exchange views on DFT in the form of 302 individual contributions, formulated as responses to a preset list of 26 questions. Supported by a bibliography of 777 entries, the paper represents a broad snapshot of DFT, anno 2022.