bluuebunny/crossref_metadata_2025_split huggingface dataset:
Bayesian forecasting of tumor size metrics and overall survival
Authors: Krishnan Sreenath M. , Friberg Lena E. 
Published: October 2022

AbstractThe tumor size ratio (TSR), time‐to‐tumor growth (TTG), and tumor growth rate (kG) are frequently suggested as model‐based predictors of overall survival (OS) for different types of tumors. When the tumor metrics are applied in forecasting of the outcome for individual patients at an early stage, the tumor data might be sparse resulting in imprecise prediction. This simulation study aimed to investigate how the tumor follow‐up data and estimation approaches influence the accuracy in the tumor size metrics and the predicted hazard of death for individual patients. Longitudinal tumor size and OS data were simulated using tumor growth inhibition and Weibull distribution models, respectively. Based on the model and increasing measurement durations, the accuracy (defined as 80–125% of the simulated “true” value) in individual metrics and hazard was computed. TSR week 6 (TSRw6) accuracy was adequate for 91% of the patients when tumor size was measured up to 12 weeks. For TTG and kG metrics, the highest accuracy observed was lower (43 and 77%, respectively) and occurred later (42 and 60 weeks, respectively). The simultaneous (joint) and sequential estimation approaches resulted in similar accuracies, however, in general, the sequential approach where individual tumor size parameters are fixed, demonstrated inferior estimation properties. The TSRw6 and the model‐predicted tumor time course (absolute or relative change) had better forecasting properties than TTG or kG. The population pharmacokinetic (PK) parameters and data approach performed similarly or better than the simultaneous approach and had a better accuracy in estimating individuals' hazard of death than the individual PK parameters method.
Applying interpretable machine learning workflow to evaluate exposure–response relationships for large‐molecule oncology drugs
Authors: Liu Gengbo , Lu James , Lim Hong Seo , Jin Jin Yan , Lu Dan 
Published: October 2022

AbstractThe application of logistic regression (LR) and Cox Proportional Hazard (CoxPH) models are well‐established for evaluating exposure–response (E–R) relationship in large molecule oncology drugs. However, applying machine learning (ML) models on evaluating E–R relationships has not been widely explored. We developed a workflow to train regularized LR/CoxPH and tree‐based XGboost (XGB) models, and derive the odds ratios for best overall response and hazard ratios for overall survival, across exposure quantiles to evaluate the E–R relationship using clinical trial datasets. The E–R conclusions between LR/CoxPH and XGB models are overall consistent, and largely aligned with historical pharmacometric analyses findings. Overall, applying this interpretable ML workflow provides a promising alternative method to assess E–R relationships for impacting key dosing decisions in drug development.
Harvesting a Wide Spectral Range of Electronic Coherences with Disordered Quasi‐Homo Dimeric Assemblies at Room Temperature
Authors: Hamilton James R. , Amarotti Edoardo , Dibenedetto Carlo Nazareno , Striccoli Marinella , Levine R. D. , Collini Elisabetta , Remacle F. 
Published: October 2022

AbstractA wide variety of photoinduced electronic coherences are shown to be robust with respect to dephasing in ensembles of quasi‐homodimers assembled with sub‐nm ligands from colloidal 3 nm CdSe quantum dots (QDs) with controlled 9% size dispersion, both in solution and in solid‐state. Coherence periods ranging from 40 to 300 fs are consistently characterized by multidimensional electronic spectroscopy in the Vis range in solution and solid‐state samples. A theoretical model that includes size dispersion, spin orbit coupling, and crystal field splitting supports the assignment of electronic coherences. Further, this model provides a guide for optimizing the coherences by tuning the interplay between dimer electronic delocalization, optical activity, and size dispersion. The experimental persistence of many QD electronic coherences at the level of the size dispersed ensemble in the solid‐state and in solution opens the way for building versatile bottom‐up materials well suited to quantum technology applications.
Sulfate Modification and Evaluation of in vitro Anti‐HIV Activity of Lycium Barbarum Polysaccharides
Authors: Zhao Yanping , Wang Hongjun , Tian Nana , Wang Huiqin , Yan Hong 
Published: October 2022

AbstractThis study investigated the feasibility of sulfate modification of Lycium barbarum polysaccharides (LBPs) and their potential anti‐HIV‐1 application. LBPs with different molecular weights were prepared by fractional precipitation from crude LBP via aqueous extraction, ethanol precipitation, and deproteinization. The purified LBPs (G1, G2, and G3) were sulfated using the chlorosulfonic acid pyridine method to obtain sulfated LBPs (G1S1–G1S4, G2S1–G2S4, and G3S1–G3S4) with different sulfur degrees of substitution. The anti‐HIV‐1 activity in vitro was evaluated via the TD50 from the cytotoxicity test and the IC50 inhibitory activity. The cytotoxicity and inhibitory activity in vitro were carried out using the CCK‐8 assay and MAGI test with Azidothymidine (AZT) as a positive control. The results show that the LBPs and the sulfated derivatives were not toxic towards CCK‐8 cells with TD50>100 μg/mL and they had strong anti‐HIV‐1 activity with IC50 values of 0.02–0.12 μg/mL. Compared with the LBPs, the anti‐HIV‐1 activity of the sulfated LBPs increased with IC50 values from 0.0924–0.1206 μg/mL to 0.0206–0.0722 μg/mL. Sulfate modification of LBPs can increase their anti‐HIV pharmacological activity, the G1S4 (Mw=2.13×104 Da and DS=1.12) showed relatively good in vitro anti‐HIV‐1 activity with an IC50 value near that of AZT (0.0200 μg/mL). The results suggest further detailed in vivo studies are warranted for these promising candidates with anti‐HIV‐1 activity.
A Study of Temperature Effects on Cisplatin Capsulation Process in Various Zeolitic Imidazolate Frameworks: Molecular Dynamics Simulation
Authors: Ahmadzadi Haida , Khorshidi Alireza , Fallah Shojaei Abdollah 
Published: October 2022

AbstractIn the present Molecular Dynamics (MD) simulations, the cisplatin capsulation process inside ZIF‐7, ZIF‐8, and ZIF‐9 matrices is described at various temperatures (T=250–350 K). The ZIF‐based matrices behavior for drug capsulation, was studied in terms of temperature, potential energy, diffusion coefficient, interaction energy, adsorption capacity, and volume of capsulated drug calculations. MD simulation results showed that the temperature and potential energy of various structures converged to a finite value after t=5 ns. Furthermore, our calculations showed that the diffusion coefficient/ atomic interaction/ adsorption capacity of cisplatin in various ZIF matrices reach to a constant value after t=5 ns. It was found that, temperature is an important parameter in capsulation process and by increasing this parameter from 250 to 350 K, the adsorption capacity of cisplatin in ZIF matrices was raised from 3.36 mmol/g to 3.97 mmol/g, respectively. This atomic evolution occurred in the ZIF‐8 matrix more intensely than ZIF‐7 and ZIF‐9 matrices.
Chitosan‐Based Formulations Intended as Protective Spray for Mask Surfaces in Prevention of Coronavirus Dissemination
Authors: Ayala‐Peña Victoria Belen , Martin María Julia , Favatela Florencia , Otarola Jessica , Morán Pedro , Ventura María , Gentili Claudia , Salcedo María Florencia , Mansilla Andrea , Pérez Sandra , Dolcini Guillermina , Alvarez Vera , Lassalle Verónica 
Published: October 2022

AbstractThe extraordinary occurrence of COVID‐19 by the fast expansion of viral infections has propelled particular interest in developing novel antiviral and virucidal agents to guarantee personal security. The main objective of this work is to propose novel formulations able to optimize the use of personal protection elements. In recent years, chitosan (CH) has attracted attention for being an interesting multifunctional, biodegradable, non‐antigenic, non‐toxic, and biocompatible natural polymer with antimicrobial properties. In this work, formulations based on a CH matrix containing silver, and Copper based nanoparticles have been developed. The novelty of this proposal is that almost liquid formulations have been reached, possessing verified properties to inhibit evolved virus such as herpes simplex type 1 (HSV‐1) and bovine betacoronavirus (BCoV), the latter belonging to the same family of the well‐known the well‐known SARS‐CoV‐2. Besides antibacterial bioactivity; as well as the ability of these formulations to be easily sprayed on various surfaces, including conventional face masks, have been verified and discussed. The results presented in this contribution provide strong evidence on CH films as an ideal biosafe surface‐protective for several daily used materials including the conventional face masks.
Mass Transfer Characteristic Analysis and Optimization of Flow Field for Neutral Organic Redox Flow Battery Based on 1‐DPAQCl
Authors: Chu Fengming , Xiao Guozhen , Yang Guoan , Zhong Longchun , Tan Zhan'ao 
Published: October 2022

AbstractA novel negative electrolyte for organic redox flow battery has been synthesized, which has higher solubility in neutral solution. In order to promote the commercialization of the novel electrolyte(1‐DPAQCl), a series of optimization should be carried out, in which the first is the operating conditions and mass transfer. A 3D steady state finite element model was established, which was compared with a lot of experimental data. The effects of only increasing the positive concentrations and only increasing the negative concentrations on the battery behaviors have been analyzed and the results showed that the setting of only increasing the positive concentrations can improve the discharge voltage up to 1.8 % and decrease the charging voltage by 1.21 %. The battery performances under four flow fields were investigated based on this model and the concentration uniformity factor of the four flow design were obtained. The results presented that the charge‐discharge voltages of the interdigital flow field (IFF) was the best, which was followed by the rotary flow field (RFF) and serpentine flow field (SFF), the parallel flow field (PFF) was worst. The uniformity factors of IFF were 23.5 % higher than that of PFF and 12.5 % higher than that of SFF.
Concise Total Syntheses of Amorfrutin A and B
Authors: Chen Wenzhang , Xu Tingxiao , Zhu Gaofeng , Guo Bing , Tang Lei , Wang Jianta 
Published: October 2022

AbstractThe convenient and facile syntheses of amorfrutin A and amorfrutin B have been realized in five steps starting from commercially available 2,4‐dimethoxybenzoic acid with an overall yield of 32 % and 22 %, respectively. The key steps involved Ru(II)‐catalyzed olefination and straightforward C‐alkylation.
Heparin‐Peptide Nanogranules for Thrombosis‐Actuated Anticoagulation
Authors: Lawanprasert Atip , Pimcharoen Sopida , Sumner Sarah E. , Watson Connor T. , Manning Keefe B. , Kirimanjeswara Girish S. , Medina Scott H. 
Published: October 2022

AbstractDespite nearly a century of clinical use as a blood thinner, heparin's rapid serum clearance and potential to induce severe bleeding events continue to urge the development of more effective controlled delivery strategies. Subcutaneous depots that steadily release the anticoagulant into circulation represent a promising approach to reducing overdose frequency, sustaining therapeutic concentrations of heparin in plasma, and prolonging anticoagulant activity in a safe and effective manner. Subcutaneously deliverable heparin‐peptide nanogranules that allow for long‐lasting heparin bioavailability in the circulatory system, while enabling on‐demand activation of heparin's anticoagulant effects in the thrombus microenvironment, are reported. Biophysical studies demonstrate this responsive behavior is due to the sequestration of heparin within self‐assembling peptide nanofibrils and its mechanically actuated decoupling to elicit antithrombotic effects at the clotting site. In vivo studies show these unique properties converge to allow subcutaneous nanogranule depots to extend heparin serum concentrations for an order of magnitude longer than standard dosing regimens while enabling prolonged and controlled anticoagulant activity. This biohybrid delivery system demonstrates a potentially scalable platform for the development of safer, easier to administer, and more effective antithrombotic nanotechnologies.
High Corrosion Resistance of NiFe‐Layered Double Hydroxide Catalyst for Stable Seawater Electrolysis Promoted by Phosphate Intercalation
Authors: Zhang Baoshan , Liu Shuo , Zhang Shaojie , Cao Yu , Wang Huili , Han Chengyu , Sun Jie 
Published: October 2022

AbstractSustainable production of hydrogen from seawater electrolysis has attracted much attention in recent years. Considering that Cl‐ might corrode metal substrate by crossing through the covered catalyst, the conventional Ni(II)Fe(III)‐layered double hydroxide (NiFe‐LDH) loaded on metal substrate, as a favorable oxygen evolution catalyst, cannot be directly used for seawater electrolysis. Herein, an anti‐corrosion strategy of PO43‐ intercalation in NiFe‐LDH is proposed, in which the highly negatively charged PO43‐ in the interlayers can prevent the Ni substrate from Cl‐ corrosion by electrostatic repulsion. In order to verify the anti‐corrosion effect, the two electrodes of the pristine NiFe‐LDH and the PO43‐ intercalated NiFe‐LDH are evaluated in a solution with high Cl‐ concentration. PO43‐ can effectively hinder the migration of Cl‐ between the interlayers of NiFe‐LDH, thus the corrosion life of the PO43‐ intercalated NiFe‐LDH is more than 100 times longer than that of the pristine NiFe‐LDH. The improvement of stability is attributed to the inhibition effect of Cl‐ passing through the interlayers of NiFe‐LDH, leading to the protection of Ni substrate. This work provides a design strategy for the catalysts loaded on the metal substrate, which has excellent Cl‐‐corrosion resistance and can be widely used in hydrogen generation from seawater electrolysis.
Special Superwetting Materials from Bioinspired to Intelligent Surface for On‐Demand Oil/Water Separation: A Comprehensive Review
Authors: Yang Yong , Guo Zhiguang , Liu Weimin 
Published: October 2022

AbstractSince superwetting surfaces have emerged, on‐demand oil/water separation materials serve as a new direction for meeting practical needs. This new separation mode uses a single porous material to allow oil‐removing and water‐removing to be achieved alternately. In this review, the fundamentals of wettability are systematically summarized in oil/water separation. Most importantly, the two states, bioinspired surface and intelligent surface, are summarized for on‐demand oil/water separation. Specifically, bioinspired surfaces include micro/nanostructures, bioinspired chemistry, Janus‐featured surfaces, and dual‐superlyophobic surfaces that these superwetting materials can possess asymmetric wettability in one structure system or opposite underliquid wettability by prewetting. Furthermore, an intelligent surface can be adopted by various triggers such as pH, thermal and photo stimuli, etc., to control wettability for switchable oil/water separation reversibly, expressing a thought beyond nature to realize innovative oil/water separation by external stimuli. Remarkably, this review also discusses the advantages of all the materials mentioned above, expanding the separation scope from the on‐demand oil/water mixtures to the multiphase immiscible liquid–liquid mixtures. Finally, the prospects of on‐demand oil/water separation materials are also concluded.
N, S‐Coordinated Co Single Atomic Catalyst Boosting Adsorption and Conversion of Lithium Polysulfides for Lithium‐Sulfur Batteries
Authors: Liu Kun , Wang Xinyang , Gu Shuai , Yuan Huimin , Jiang Feng , Li Yingzhi , Tan Wen , Long Qiurong , Chen Jingjing , Xu Zhenghe , Lu Zhouguang 
Published: October 2022

AbstractBoosting reversible solid‐liquid phase transformation from lithium polysulfides to Li2S and suppressing the shuttling of lithium polysulfides from the cathode to the lithium anode are critical challenges in lithium‐sulfur batteries. Here, sulfiphilic single atomic cobalt implanted in lithiophilic heteroatoms‐dopped carbon (SACo@HC) matrix with a CoN3S structure for high‐performance lithium‐sulfur batteries is reported. Density functional theory calculation and in situ experiments demonstrate that the optimal CoN3S structure in SACo@HC can effectively improve the adsorption and redox conversion efficiency of lithium polysulfides. Consequently, the S‐SACo@HC composite with sulfur loading of 80 wt% delivers a high capacity of 1425.1 mAh g−1 at 0.05 C and outstanding rate performance with 745.9 mAh g−1 at 4 C. Furthermore, a capacity of 680.8 mAh g−1 at 0.5 C with a low electrolyte/sulfur ratio (6 µL mg−1) can be achieved even after 300 cycles. With the harsh conditions of lean electrolyte (E/S = 4 µL mg−1) and high sulfur loading (5.4 mg cm−2), a superior area capacity of 5.8 mAh cm−2 can be obtained. This work contributes to building a profound understanding of the adsorption and interface engineering of lithium polysulfides and provides ideas to tackle the long‐standing polysulfide shuttle problem of lithium‐sulfur batteries.
Nonviral nanoparticle gene delivery into the CNS for neurological disorders and brain cancer applications
Authors: Yang Joanna , Luly Kathryn M. , Green Jordan J. 
Published: October 2022

AbstractNonviral nanoparticles have emerged as an attractive alternative to viral vectors for gene therapy applications, utilizing a range of lipid‐based, polymeric, and inorganic materials. These materials can either encapsulate or be functionalized to bind nucleic acids and protect them from degradation. To effectively elicit changes to gene expression, the nanoparticle carrier needs to undergo a series of steps intracellularly, from interacting with the cellular membrane to facilitate cellular uptake to endosomal escape and nucleic acid release. Adjusting physiochemical properties of the nanoparticles, such as size, charge, and targeting ligands, can improve cellular uptake and ultimately gene delivery. Applications in the central nervous system (CNS; i.e., neurological diseases, brain cancers) face further extracellular barriers for a gene‐carrying nanoparticle to surpass, with the most significant being the blood–brain barrier (BBB). Approaches to overcome these extracellular challenges to deliver nanoparticles into the CNS include systemic, intracerebroventricular, intrathecal, and intranasal administration. This review describes and compares different biomaterials for nonviral nanoparticle‐mediated gene therapy to the CNS and explores challenges and recent preclinical and clinical developments in overcoming barriers to nanoparticle‐mediated delivery to the brain.This article is categorized under:
Therapeutic Approaches and Drug Discovery > Nanomedicine for Neurological Disease
Therapeutic Approaches and Drug Discovery > Emerging Technologies
Nanotechnology Approaches to Biology > Nanoscale Systems in Biology
Chapter 7: Rectangular Matrix-Variate Distributions
Authors: Mathai Arak , Provost Serge , Haubold Hans 
Published: October 2022

AbstractThus far, we have primarily been dealing with distributions involving real positive definite or Hermitian positive definite matrices. Rectangular matrices have already been discussed in the matrix-variate Gaussian case. In this chapter, we examine real and complex rectangular matrix-variate gamma and beta distributions. More general structures and rectangular Dirichlet models are also considered.
Sequential deconfinement and self-dualities in 4d $$ \mathcal{N} $$ = 1 gauge theories
Authors: Bajeot Stephane , Benvenuti Sergio 
Published: October 2022

Abstract
We apply the technique of sequential deconfinement to the four dimensional $$ \mathcal{N} $$
N
= 1 U sp(2N) gauge theory with an antisymmetric field and 2F fundamentals. The fully deconfined frame is a length-N quiver. We use this deconfined frame to prove the known self-duality of U sp(2N) with an antisymmetric field and 8 fundamentals. Along the way we encounter a subtlety: in certain quivers with degenerate holomorphic operators, a naive application of Seiberg duality rules leads to an incorrect superpotential or chiral ring.We also consider the reduction to 3d$$ \mathcal{N} $$
N
= 2 theories, recovering known fully deconfined duals of U sp(2N) and U(N) gauge theories, and obtaining new ones.
Interdisziplinäre Neukonzeption der Lehre im Querschnittsfach „Allergologie“ im Studiengang Humanmedizin
Authors: Schuppe Marie Charlotte , Lex Christiane , Gliem Nina , Olgemüller Ulrike , Koziolek Michael , Forkel Susann , Gupta Sidhi , Dombrowski Tobias , Czech-Zechmeister Bozena A. , Geier Johannes , Beutner Caroline , Buhl Timo 
Published: October 2022

Zusammenfassung
Hintergrund
Obwohl allergologische Erkrankungen zu den wichtigen Gesundheitsstörungen laut ärztlicher Approbationsordnung zählen, ist die Allergologie in Deutschland nicht als selbstständiges Fach im Studium der Humanmedizin verankert.

Ziel der Arbeit
Da sämtliche Universitäts- und Hochschulstandorte mit dieser Herausforderung umgehen müssen, war es Ziel unseres Lehrprojekts, eine exemplarische und mit allen beteiligten Kliniken und Instituten abgestimmte Koordination und Verzahnung der allergologischen Lehre an einem Standort zu etablieren. Insbesondere Comprehensive Allergy Centers (CAC) bieten eine bereits vorhandene Infrastruktur, in der diese Neukonzeption der allergologischen Lehre auf andere Standorte übertragen werden könnte.

Material und Methoden
Nach umfangreicher Bestandsaufnahme der aktuellen allergologischen Lehre an der Universitätsmedizin Göttingen wurde im interdisziplinären Konsens ein neues Lehrkonzept entwickelt, durch die Bereitstellung zusätzlicher digitaler Lehr- und Lernanteile ergänzt („blended learning“) und schließlich evaluiert.

Ergebnisse
Die allergologische Lehre im klinischen Studienabschnitt zeigte eine starke Fragmentierung, die ohne Koordination der zwölf beteiligten Kliniken/Institute und ohne Abstimmung der jeweiligen Lerninhalte stattfand. In der etablierten Struktur des interdisziplinären CAC erfolgte eine Neukonzeption, Koordination und Schwerpunktsetzung der studentischen Lehre zur klinischen Allergologie. Die Bereitstellung von neuen interaktiven Lerneinheiten sowie ergänzender Materialien zum Selbststudium wurden von den Studierenden positiv bewertet. Eine vergleichende Evaluation von Studierenden nach Absolvieren der unterschiedlichen Curricula zeigte signifikante Verbesserungen im Erreichen der gewünschten Lernziele.