Drug Design in the Exascale Era: A Perspective from Massively Parallel QM/MM Simulations by Bharath Raghavan (3633952)

“…Here, taking two relevant case studies involving the interactions of ligands with rather large enzymes, we showcase the use of our recently developed massively scalable Multiscale Modeling in Computational Chemistry (MiMiC) QM/MM framework (currently using DFT to describe the QM region) to investigate reactions and ligand binding in enzymes of pharmacological relevance. …”

BIBFRAME at the Doorstep by Gregory Edwards (17361503)

“…Finally, Lehigh started a year-long pilot with Share-VDE. Our involvement with the SHARE-VDE community and their BIBFRAME catalog will give insight into how our current MARC data works in a BIBFRAME environment that will, among other lessons, help us prepare our MARC records for conversion.…”

Glyceryl Trinitrate for Prevention of Post-ERCP Pancreatitis and Improve the Rate of Cannulation: A Meta-Analysis of Prospective, Randomized, Controlled Trials by Jiexia Ding (465378)

“…</p> <p>Results</p><p>Twelve RCTs involving 2649 patients were included. Eleven RCTs compared GTN with placebo for PEP prevention. …”

Video_1_Case Report: Pericardial Effusion Treated With Pericardiectomy Plus Right Atrial Mass Resection: A 2-Year Follow-Up of Cardiac Rosai-Dorfman Disease.MP4 by Edoardo Conte (8807522)

“…<p>Background: Rosai-Dorfman disease (RDD) is rare a sinus histiocytosis typically causing lymphadenopathy. Heart involvement is anecdotal, and <30 cases of cardiac RDD (cRDD) have been reported so far.…”

Isolation and Reactivity of Trifluoromethyl Iodonium Salts by Johnathan N. Brantley (2072335)

“…These iodoniums have, thus far, eluded isolation and investigation of their innate reactivity (which has encouraged speculation that such species cannot be accessed). …”

The <em>E. coli</em> Effector Protein NleF Is a Caspase Inhibitor by Sonja Blasche (389494)

“…We have solved the crystal structure of the caspase-9/NleF complex which shows that NleF uses a novel mode of caspase inhibition, involving the insertion of the carboxy-terminus of NleF into the active site of the protease. …”

Hydrogen Bond Optimization via Molecular Design for the Fabrication of Crystalline Organometallic Wheel-and-Axle Compounds Based on Half-Sandwich Ru(II) Units by Alessia Bacchi (639107)

“…The <i>R</i>₂²(8) cyclic pattern is however conserved only in absence of hydrogen bond donor crystallization solvents, which, when present, tend to insert between the COOH group and a Cl–Ru moiety with formation of hydrates or solvates. Far more robust is the supramolecular synthon based on the coupling involving the Ru–NH₂ function as donor and the RuCl₂ group as acceptor, which has been found in five out of seven X-ray structures reported in this work. …”

Genetic Analysis of Fin Development in Zebrafish Identifies Furin and Hemicentin1 as Potential Novel Fraser Syndrome Disease Genes by Thomas J. Carney (42485)

“…Our mutant and dose-dependent interaction data suggest a potential involvement of Hmcn1 in Fraser complex-dependent basement membrane anchorage. …”

PROTOCOL for systematic review exploring young people’s perspectives on their role in activism by Teagan Riches (19776873)

“…Interest has grown in young people's involvement in activism in recent years due to a reported 'youthquake' in social movements driven by a backdrop of austerity, instability and environmental crisis (Sloam et al. 2022). …”

Estimation of signal and noise distributions. by Kendrick Kay (7901603)

“…<p>Here we show results of simulations that assess how well GSN estimates the signal and noise distributions that underlie a set of measurements (code available at <a href="https://osf.io/5uskr" target="_blank">https://osf.io/5uskr</a>). All simulations involve 10 units whose responses are generated as the sum of a sample from a signal distribution and a sample from a noise distribution. …”

Memories of the War - Ronald Parkinson by Their Finest Hour Project Team (18604667)

“…</p><p>We were fairly lucky where we lived as far as bombing was concerned there was not Blitz bombing. …”

Reminiscences of a Wartime Teenage Boy by Their Finest Hour Project Team (18604667)

“…Several of us from our school were involved. One evening the Americans did not turn up. …”

TCP24 interacts with TGMV AL2 protein. by Jacqueline Williams (3493745)

“…<p>Protein-protein (Far Western) gel blots are shown. Samples of 6xHis-TCP24, 6xHis-AL2, and 6xHis-GFP were resolved on 4–20% protein gels and gel blots were overlayed with a soluble fraction from <i>E</i>. …”

Emergence of social inequality in the spatial harvesting of renewable public goods by Jaideep Joshi (4422628)

“…We report the following findings. (1) When harvesting efficiency is low, consumers evolve a sedentary consumption strategy, through which the resource is harvested sustainably, but with harvesting rates far below their maximum sustainable value. (2) As harvesting efficiency increases, consumers adopt a mobile ‘consume-and-disperse’ strategy, which is sustainable, equitable, and gives maximum sustainable yield. (3) A further increase in harvesting efficiency leads to large-scale overexploitation. (4) If costs of dispersal are significant, increased harvesting efficiency also leads to social inequality between frugal sedentary consumers and overexploitative mobile consumers. …”

Rapid Evolution of Enormous, Multichromosomal Genomes in Flowering Plant Mitochondria with Exceptionally High Mutation Rates by Daniel B. Sloan (187616)

“…At 6.7 and 11.3 Mb, they are by far the largest known mitochondrial genomes, larger than most bacterial genomes and even some nuclear genomes. …”

Data_Sheet_1_Streptomyces as a Prominent Resource of Future Anti-MRSA Drugs.docx by Hefa Mangzira Kemung (5780678)

“…Furthermore, these organisms are constantly evolving to develop resistance to more antibiotics. …”

Characterization of the <i>CCT</i> family and analysis of gene expression in <i>Aegilops tauschii</i> by Xingwei Zheng (4672768)

“…The CCT domain-containing genes widely participate in the regulation of flowering process in various plant species. So far, the CCT family in common wheat is largely unknown. …”

Data_Sheet_1_Visual continuous recognition reveals behavioral and neural differences for short- and long-term scene memory.pdf by Timothy M. Ellmore (4503736)

“…Overall recognition was far above chance, with better performance at shorter- than longer-term intervals. …”

Replication Materials for "The Pivot Penalty in Research" by Ryan Hill (20460812)

“…Here we introduce a measurement framework to quantify how far researchers move from their existing work and apply it to millions of papers and patents. …”

Data_Sheet_1_Experiences of LGBTQ+ graduate students in research-focused doctoral programs: a scoping review.docx by Carrie Baldwin-SoRelle (19920003)

“…<p>Students of sexual and gender minority (SGM) identities have long been underserved in higher education, and the limited research thus far has focused on undergraduates. There is a large gap in understanding the outcomes and experiences of LGBTQ+ graduate students, particularly in STEM. …”