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1.
Proc Natl Acad Sci U S A ; 121(18): e2316474121, 2024 Apr 30.
Artículo en Inglés | MEDLINE | ID: mdl-38652749

RESUMEN

Multimessenger searches for binary neutron star (BNS) and neutron star-black hole (NSBH) mergers are currently one of the most exciting areas of astronomy. The search for joint electromagnetic and neutrino counterparts to gravitational wave (GW)s has resumed with ALIGO's, AdVirgo's and KAGRA's fourth observing run (O4). To support this effort, public semiautomated data products are sent in near real-time and include localization and source properties to guide complementary observations. In preparation for O4, we have conducted a study using a simulated population of compact binaries and a mock data challenge (MDC) in the form of a real-time replay to optimize and profile the software infrastructure and scientific deliverables. End-toend performance was tested, including data ingestion, running online search pipelines, performing annotations, and issuing alerts to the astrophysics community. We present an overview of the low-latency infrastructure and the performance of the data products that are now being released during O4 based on the MDC. We report the expected median latency for the preliminary alert of full bandwidth searches (29.5 s) and show consistency and accuracy of released data products using the MDC. We report the expected median latency for triggers from early warning searches (-3.1 s), which are new in O4 and target neutron star mergers during inspiral phase. This paper provides a performance overview for LIGO-Virgo-KAGRA (LVK) low-latency alert infrastructure and data products using theMDCand serves as a useful reference for the interpretation of O4 detections.

2.
Blood ; 2024 Jun 12.
Artículo en Inglés | MEDLINE | ID: mdl-38864640

RESUMEN

Organizing pneumonia (OP) is a known non-infectious pulmonary complication following allogeneic hematopoietic cell transplant (HCT) and represents a significant risk factor for non-relapse mortality in HCT recipients. Unlike bronchiolitis obliterans syndrome, it is not universally acknowledged as a distinctive pulmonary manifestation of chronic-graft-versus-host disease (cGVHD) and therefore, its diagnostic criteria and management approach is lacking. Given it shared similar clinical features, radiological and histological findings to OP in non-HCT population, the diagnostic approach and treatment strategy for OP in HCT recipient is largely adapted from the non-HCT population. In this paper, we aim to enhance the understanding of OP within the context of cGVHD following HCT, distinguish its clinical features and treatment strategy from non-HCT counterpart, thereby reinforcing its recognition as a pulmonary manifestation of GVHD. We will propose the diagnostic criteria and outline our approach in diagnosis and treatment strategy, highlighting the potential challenges that may arise in each process. Finally, we will discuss knowledge gaps in this field and identify the area of need for future research.

3.
Phys Rev Lett ; 132(26): 264101, 2024 Jun 28.
Artículo en Inglés | MEDLINE | ID: mdl-38996295

RESUMEN

Proton tunneling is believed to be nonlocal in ice, but its range has been shown to be limited to only a few molecules. Here, we measured the thermal conductivity of ice under pressure up to 50 GPa and found it increases with pressure until 20 GPa but decreases at higher pressures. We attribute this nonmonotonic thermal conductivity to the collective tunneling of protons at high pressures, supported by large-scale quantum molecular dynamics simulations. The collective tunneling loops span several picoseconds in time and are as large as nanometers in space, which match the phonon periods and wavelengths, leading to strong phonon scattering at high pressures. Our results show direct evidence of global quantum motion existing in high-pressure ice and provide a new perspective to understanding the coupling between phonon propagation and atomic tunneling.

4.
J Am Chem Soc ; 145(11): 6507-6515, 2023 Mar 22.
Artículo en Inglés | MEDLINE | ID: mdl-36908113

RESUMEN

Developing strategies to enhance the structural robustness of covalent organic frameworks (COFs) is of great importance. Here, we rationally design and synthesize a class of cross-linked COFs (CCOFs), in which the two-dimensional (2D) COF layers are anchored and connected by polyethylene glycol (PEG) or alkyl chains through covalent bonds. The bottom-up fabrication of these CCOFs is achieved by the condensation of cross-linked aldehyde monomers and tritopic amino monomers. All the synthesized CCOFs possess high crystallinity and porosity, and enhanced structural robustness surpassing the typical 2D COFs, which means that they cannot be exfoliated under ultrasonication and grinding due to the cross-linking effect. Furthermore, the cross-linked patterns of PEG units are uncovered by experimental results and Monte Carlo molecular dynamics simulations. It is found that all CCOFs are dominated by vertical cross-layer (interlayer) connections (clearly observed in high-resolution transmission electron microscopy images), allowing them to form quasi-three-dimensional (quasi-3D) structures. This work bridges the gap between 2D COFs and 3D COFs and provides an efficient way to improve the interlayered stability of COFs.

5.
Clin Immunol ; 248: 109250, 2023 03.
Artículo en Inglés | MEDLINE | ID: mdl-36738816

RESUMEN

BACKGROUNDS: HLA-B*58:01 allele was strongly associated with allopurinol induced severe cutaneous adverse drug reaction (SCAR). However, HLA-B genotype is not sufficient to predict the occurrence of allopurinol-induced SCAR. OBJECTIVE: To discover DNA methylation markers for allopurinol-induced SCAR which may improve the prediction accuracy of genetic testing. STUDY DESIGN: The study was designed as a retrospective case-control clinical study in multicenter hospitals across Taiwan, Mainland China, Malaysia and Canada. 125 cases of allopurinol-induced SCAR patients and 139 cases of allopurinol tolerant controls were enrolled in this study during 2005 to 2021. RESULTS: The results of genome-wide DNA methylation assay of 62 patients revealed that ITGB2 showed strong discriminative ability of allopurinol-induced SCAR in both HLA-B*58:01 positive and negative patients with AUC value of 0.9364 (95% CI 0.8682-1.000). In validation study, significant hypermethylation of ITGB2 were further validated in allopurinol-induced SCAR patients compared to tolerant controls, especially in those without HLA-B*58:01(AUC value of 0.8814 (95% CI 0.7121-1.000)). Additionally, the methylation levels of 2 sites on ITGB2 were associated with SCAR phenotypes. Combination of HLA-B*58:01 genotyping and ITGB2 methylation status could improve the prediction accuracy of allopurinol-induced SCAR with the AUC value up to 0.9387 (95% CI 0.9089-0.9684), while the AUC value of HLA-B*58:01 genotyping alone was 0.8557 (95% CI 0.8030-0.9083). CONCLUSIONS: Our study uncovers differentially methylated genes between allopurinol-induced SCAR patients and tolerant controls with positive or negative HLA-B*58:01 allele and provides the novel epigenetic marker that improves the prediction accuracy of genetic testing for prevention of allopurinol-induced SCAR.


Asunto(s)
Hipersensibilidad a las Drogas , Síndrome de Stevens-Johnson , Humanos , Alopurinol/efectos adversos , Estudios Retrospectivos , Metilación de ADN , Hipersensibilidad a las Drogas/epidemiología , Antígenos HLA-B/genética , Síndrome de Stevens-Johnson/tratamiento farmacológico , Síndrome de Stevens-Johnson/genética
6.
Curr Opin Neurol ; 36(6): 523-530, 2023 Dec 01.
Artículo en Inglés | MEDLINE | ID: mdl-37865833

RESUMEN

PURPOSE OF REVIEW: Remote ischemic conditioning (RIC) involves transient blood flow restriction to one limb leading to systemic tissue-protective effects. RIC shares some potential underlying mechanisms with intermittent hypoxia (IH), in which brief bouts of systemic hypoxia trigger increases in growth factor expression and neural plasticity. RIC has shown promise in acute myocardial infarction and stroke but may be applicable toward chronic neuropathology as well. Consequently, this review discusses similarities and differences between RIC and IH and presents preliminary and ongoing research findings regarding RIC. RECENT FINDINGS: Several publications demonstrated that combining RIC with motor training may enhance motor learning in adults with intact nervous systems, though the precise mechanisms were unclear. Our own preliminary data has found that RIC, in conjunction with task specific exercise, can increase corticospinal excitability in a subset of people without neurological injury and in those with chronic cervical spinal cord injury or amyotrophic lateral sclerosis. SUMMARY: RIC is a low-cost intervention easy to deliver in a clinical or home setting. Its potential application to facilitate neural plasticity and motor learning during rehabilitation training for individuals with chronic neurological disorders is a novel concept requiring further investigation to characterize mechanisms, safety, and efficacy.


Asunto(s)
Infarto del Miocardio , Traumatismos de la Médula Espinal , Accidente Cerebrovascular , Adulto , Humanos , Hipoxia
7.
Rheumatology (Oxford) ; 62(8): 2820-2828, 2023 08 01.
Artículo en Inglés | MEDLINE | ID: mdl-36610986

RESUMEN

OBJECTIVE: To provide better preconceptional and prenatal counselling to patients with sjögren syndrome (SS). METHODS: In total, 2 100 143 pregnancies between 2004 and 2014 were identified in the Taiwan National Health Insurance database and birth registry. The maternal history of SS was ascertained, and data were compared between pregnant women with and without SS. We assessed the odds ratios and 95% CIs of fetal-neonatal and maternal outcomes. RESULTS: There were 449 pregnancies in women with SS and 2 099 694 pregnancies in women without SS. The risks of still birth [odds ratio (OR) = 2.14, 95% CI = 1.01, 4.55], low birth weight (<2500 g, OR = 2.53, 95% CI = 1.92, 3.33), small for gestational age (OR = 2.03, 95% CI = 1.57, 2.03) and fetal distress (OR = 1.72, 95% CI = 1.2, 2.45) as well as maternal risks of pulmonary oedema (OR = 11.64, 95% CI = 1.62, 83.48), shock (OR = 6.07, 95% CI = 1.51, 24.3) and respiratory distress (OR = 5.61, 95% CI = 1.39, 22.6) were higher in the SS group than in the non-SS group. CONCLUSION: Women with SS have significant risks of adverse fetal-neonatal and maternal outcomes and must undergo prenatal counselling to understand the risks involved before conception.


Asunto(s)
Síndrome de Sjögren , Recién Nacido , Embarazo , Humanos , Femenino , Síndrome de Sjögren/epidemiología , Atención Prenatal , Mortinato , Familia , Retardo del Crecimiento Fetal , Resultado del Embarazo/epidemiología
8.
Int J Mol Sci ; 24(8)2023 Apr 21.
Artículo en Inglés | MEDLINE | ID: mdl-37108825

RESUMEN

Kimura's disease (KD) is a rare lymphoproliferative fibroinflammatory disorder that commonly affects the subcutaneous tissue and lymph nodes of the head and neck. The condition is a reactive process involving T helper type 2 cytokines. Concurrent malignancies have not been described. Differential diagnosis with lymphoma can be challenging without tissue biopsy. Here, we present the first reported case of coexisting KD and eosinophilic nodular sclerosis Hodgkin lymphoma of the right cervical lymphatics in a 72-year-old Taiwanese man.


Asunto(s)
Hiperplasia Angiolinfoide con Eosinofilia , Enfermedad de Hodgkin , Enfermedad de Kimura , Masculino , Humanos , Anciano , Enfermedad de Kimura/diagnóstico , Enfermedad de Kimura/patología , Hiperplasia Angiolinfoide con Eosinofilia/complicaciones , Hiperplasia Angiolinfoide con Eosinofilia/diagnóstico , Hiperplasia Angiolinfoide con Eosinofilia/patología , Enfermedad de Hodgkin/complicaciones , Enfermedad de Hodgkin/diagnóstico , Enfermedad de Hodgkin/patología , Esclerosis/patología , Ganglios Linfáticos/patología , Diagnóstico Diferencial , Enfermedades Raras/diagnóstico
9.
Appl Nurs Res ; 72: 151698, 2023 08.
Artículo en Inglés | MEDLINE | ID: mdl-37423680

RESUMEN

BACKGROUND AND AIMS: The SARS-Cov-2 virus (COVID-19) has not only threatened the health of the world's population but also presented challenges for conducting human subject research studies. Although many institutions have now established guidelines for conducting research during the COVID-19 pandemic, reports of the practical experiences of researchers are limited. This report presents the challenges nurse researchers encountered when conducting a randomized controlled trial to develop an arthritis self-management application during the COVID-19 pandemic in Taiwan and how researchers responded to the challenges. METHODS: Qualitative data from five nurse researchers were collected from August 2020 to July 2022 at a rheumatology clinic in northern Taiwan. This collaborative autoethnographic report was drawn from data comprised of detailed field notes and weekly discussions regarding research challenges we were confronting. Data were analyzed to determine successful strategies employed to overcome the challenges and allow for completion of the study. RESULTS: Minimizing the risk of exposure to the virus for researchers and participants resulted in four major challenges to conducting our research: patient screening and recruitment, delivery of the intervention, obtaining follow-up data, and unanticipated budget increases. CONCLUSIONS: Challenges reduced sample size, altered intervention delivery, increased time and money beyond what was originally budgeted, and delayed completion of the study. Adapting to a new healthcare environment required flexibility for recruitment, alternate means of providing intervention instructions, and an awareness of disparities in participants' internet proficiency. Our experiences can serve as an example for other institutions and researchers faced with similar challenges.


Asunto(s)
COVID-19 , Humanos , SARS-CoV-2 , Pandemias/prevención & control , Exactitud de los Datos , Taiwán
10.
Acta Cardiol Sin ; 39(3): 469-479, 2023 May.
Artículo en Inglés | MEDLINE | ID: mdl-37229327

RESUMEN

Pulmonary arterial hypertension (PAH) is a rare but severe complication of connective tissue disease (CTD). CTD-associated PAH (CTD-PAH) is the most common subgroup of PAH in East Asia. We prospectively collected 41 patients with CTD-PAH and followed them for a mean period of 43 ± 36 months. The long-term survival rates of the CTD-PAH patients at 1, 2, 3 and 5 years were 90%, 80%, 77%, and 60%, respectively. The non-survivors had more dilated main pulmonary arteries, higher pulmonary artery pressure and pulmonary vascular resistance (PVR). PAH-specific therapy resulted in improvements in functional class, 6-minute walk distance, serum uric acid, right ventricular function and PVR. Increased C-reactive protein during follow-up, indicating inflammatory processes, was also crucial for the management of CTD-PAH. Therefore targeting both PAH and inflammation is important in this specific subgroup of PAH. The results of this study may help develop treatment strategies for CTD-PAH patients.

11.
J Clin Gastroenterol ; 56(9): 810-817, 2022 10 01.
Artículo en Inglés | MEDLINE | ID: mdl-34516462

RESUMEN

OBJECTIVES: Despite many studies suggesting an association between serum immunoglobulin G4 (sIgG4) and autoimmune pancreatitis (AIP), the evidence of utility in differentiation between AIP and pancreatic cancer (PC) remain uncertain. METHODS: The analysis based on published studies. Data were pooled by means of a random-effects model, and sensitivity, specificity, diagnostic odds ratios (DOR), areas under summary receiver operating characteristic curves were calculated. RESULTS: In the included thirteen studies, sIgG4 were measured in 594 patients with AIP and 958 patients with PC. The pooled sensitivity, specificity, DOR, and area under the curve were 0.72 [95% confidence interval (CI): 0.68-0.75], 0.93 (95% CI: 0.92-0.95), 51.37 (95% CI: 23.20-113.74), and 0.91 (95% CI: 0.87-0.95). Subgroup analyses of the DORs for region and year: Asia, (112.10; 95% CI: 27.72-453.32), non-Asia (26.01; 95% CI: 12.38-54.65), and year before 2011 (107.61; 95% CI: 39.30-294.68), year after 2011 (26.96; 95% CI: 9.78-74.32). Overall, sIgG4 was associated with AIP, the result revealed a moderate sensitivity 0.72 and high specificity 0.93. In the meta-analysis, the pooled DOR of sIgG4 levels of 2-fold upper limit 50.44 was similar with the DOR 51.37 when 1-fold cut-off value, but the summary receiver operating characteristic was 0.755 and 0.91. The higher specificity (from 93% to 98%) derived from the cut-off value (from 130-140 to 260-280 mg/dL) for sIgG4 occurred at a significant reduction in sensitivity (from 72% to 43%). CONCLUSIONS: The study revealed sIgG4 is a good marker of AIP. Screening of sIgG4 may help clinicians differentiate between AIP and PC, and the best cut-off value should be 140 rather than 280 mg/dL.


Asunto(s)
Enfermedades Autoinmunes , Pancreatitis Autoinmune , Neoplasias Pancreáticas , Pancreatitis , Enfermedades Autoinmunes/diagnóstico , Pancreatitis Autoinmune/diagnóstico , Diagnóstico Diferencial , Humanos , Inmunoglobulina G , Neoplasias Pancreáticas/diagnóstico , Pancreatitis/diagnóstico , Sensibilidad y Especificidad , Neoplasias Pancreáticas
12.
Neurourol Urodyn ; 41(5): 1177-1184, 2022 06.
Artículo en Inglés | MEDLINE | ID: mdl-35481613

RESUMEN

AIM: To evaluate lower urinary tract symptoms (LUTS) in children with infantile-onset Pompe disease (IOPD) who received early treatment. METHODS: Pompe disease (PD), or glycogen storage disease II is a rare autosomal recessive lysosomal storage disease that affects multiple organ systems. To our knowledge, only one study has focused on the relationship between LUTS and incontinence in children with PD. This cross-sectional study was conducted from August 2019 through March 2021 and children with IOPD, who had received early and regular enzyme replacement therapy, were enrolled. Participants or their parents completed the Dysfunctional Voiding Scoring System (DVSS) questionnaire. All children underwent uroflowmetry and postvoid residual urine measurements. Fourteen children (age, 4-9 years) with IOPD were enrolled. RESULTS: Ten patients (71.4%) had abnormal uroflow curves. In addition, results of the DVSS revealed that approximately half (42.9%) of our IOPD patients had voiding dysfunction, with urinary incontinence as the most common symptom (64.3%, 9/14). No significant correlations were found between LUTS and uroflow curves in children with IOPD. CONCLUSIONS: The frequency of LUTS and lower urinary tract dysfunction noted on uroflowmetry should encourage pediatricians to actively identify IOPD patients with LUTS, regardless of the timing and frequency of their treatments, and refer them to a urologist for further evaluation and appropriate treatment.


Asunto(s)
Enfermedad del Almacenamiento de Glucógeno Tipo II , Síntomas del Sistema Urinario Inferior , Incontinencia Urinaria , Niño , Preescolar , Estudios Transversales , Enfermedad del Almacenamiento de Glucógeno Tipo II/tratamiento farmacológico , Enfermedad del Almacenamiento de Glucógeno Tipo II/epidemiología , Humanos , Síntomas del Sistema Urinario Inferior/diagnóstico , Síntomas del Sistema Urinario Inferior/epidemiología , Síntomas del Sistema Urinario Inferior/etiología , Prevalencia , Vejiga Urinaria , Incontinencia Urinaria/epidemiología , Incontinencia Urinaria/etiología
13.
J Chem Phys ; 157(21): 214108, 2022 Dec 07.
Artículo en Inglés | MEDLINE | ID: mdl-36511528

RESUMEN

An accurate, transferrable, and computationally efficient potential energy surface is of paramount importance for all molecular mechanics simulations. In this work, by using water as an example, we demonstrate how one can construct a reliable force field by combining the advantages of both physically motivated and data-driven machine learning methods. Different from the existing water models based on molecular many-body expansion, we adopt a separation scheme that is completely based on distances, which is more convenient for generic molecular systems. The geometry dependence of atomic charges and dispersion coefficients are also introduced to improve the accuracy of the long-range part of the potential. The new potential provides a physically interpretable energy decomposition, and it is more accurate than the conventional physically motived potentials. Most importantly, through this study, we show that the information we learn from small clusters can be extrapolated into larger systems, thus providing a general recipe for the intermolecular force field development at the coupled-cluster singles and doubles plus perturbative triples level of theory in the future.

14.
Spinal Cord ; 59(8): 885-893, 2021 Aug.
Artículo en Inglés | MEDLINE | ID: mdl-34099882

RESUMEN

DESIGN: Prospective cohort study. OBJECTIVES: We aim to better understand the silent period (SP), an inhibitory counterpart to the well-known motor evoked potential (MEP) elicited by transcranial magnetic stimulation (TMS), in individuals with spinal cord injury (SCI). SETTING: Veterans Affairs Hospital in New York. METHODS: EMG responses were measured in the target abductor pollicis brevis at rest (TMS at 120% of resting motor threshold (RMT)) and during maximal effort (TMS at 110% of RMT). Participants with chronic cervical SCI (n = 9) and AB participants (n = 12) underwent between 3 and 7 sessions of testing on separate days. The primary outcomes were the magnitude and reliability of SP duration, resting and active MEP amplitudes, and RMT. RESULTS: SCI participants showed significantly lower MEP amplitudes compared to AB participants. SCI SP duration was not significantly different from AB SP duration. SP duration demonstrated reduced intra-participant variability within and across sessions compared with MEP amplitudes. SCI participants also demonstrated a higher prevalence of SP 'interruptions' compared to AB participants. CONCLUSIONS: In a small group of individuals with chronic cervical SCI, we confirmed the well-known findings that SCI individuals have lower TMS evoked potential amplitudes and a tendency toward higher TMS motor thresholds relative to able-bodied controls. We did not observe a significant difference in SP duration between individuals with versus without SCI. However, SP duration is a more reliable outcome within and across multiple sessions than MEP amplitude.


Asunto(s)
Traumatismos de la Médula Espinal , Electromiografía , Potenciales Evocados Motores , Humanos , Músculo Esquelético , Estudios Prospectivos , Reproducibilidad de los Resultados , Traumatismos de la Médula Espinal/diagnóstico , Estimulación Magnética Transcraneal
15.
J Assist Reprod Genet ; 38(10): 2601-2608, 2021 Oct.
Artículo en Inglés | MEDLINE | ID: mdl-33982169

RESUMEN

PURPOSE: Male infertility caused by hypogonadotropic hypogonadism (HH) is not common. The main treatment is gonadotropins for 12 months or longer. If the patient is still azoospermic, conventional or microdissection testicular sperm extraction (mTESE) may further help in sperm retrieval. We aimed to analyze the fertility outcomes of HH men treated at our institute. METHODS: From 2008 to 2020, infertile men with hormone profile showing HH were enrolled. Gonadotropin therapy was prescribed if parenthood was being considered. Assisted reproductive technology was available to help patients attain fertility depending on the results of sperm analysis. Patient outcomes, including sperm retrieval, pregnancy and live birth rates, were analyzed. RESULTS: Seventeen initially azoospermic patients were administered gonadotropins for an average of 11.1 months, and sperm was subsequently found in the ejaculate of seven patients (41%). mTESE was performed on the other ten (59%) who were still azoospermic. For these 10 patients, they had collectively undergone an average 12.1 months (range 6-23 months) of gonadotropin therapy. Sperm was retrieved in nine (90.0%) cases. After 11 cycles of TESE-ICSI, six (54.5%) successful pregnancies were recorded, resulting in five (55.6%) cases with live-born babies, including two sets of twins, and one case of missed abortion at 9 weeks of gestation. CONCLUSION: Gonadotropin therapy reversed azoospermia in a portion of the HH male patients studied. Of men who were still azoospermic after gonadotropin treatment, a majority could still have testicular sperm retrieved by mTESE for use in assisted reproductive technology, subsequently resulting in live births.


Asunto(s)
Azoospermia/tratamiento farmacológico , Gonadotropinas/uso terapéutico , Hipogonadismo/tratamiento farmacológico , Infertilidad Masculina/terapia , Nacimiento Vivo/epidemiología , Microdisección/métodos , Recuperación de la Esperma/estadística & datos numéricos , Adulto , Azoospermia/complicaciones , Azoospermia/cirugía , Tasa de Natalidad , Femenino , Humanos , Hipogonadismo/complicaciones , Hipogonadismo/cirugía , Masculino , Embarazo , Índice de Embarazo , Técnicas Reproductivas Asistidas/estadística & datos numéricos , Taiwán/epidemiología
16.
J Chem Phys ; 153(19): 194105, 2020 Nov 21.
Artículo en Inglés | MEDLINE | ID: mdl-33218245

RESUMEN

Molecular dynamics (MD) is a powerful (and the most viable) tool to compute the thermal conductivities of solid disordered materials. However, conventional classical MD fails to describe the nuclear quantum effects (NQEs), so it may give inaccurate results for light materials at low temperatures. While the importance of NQE has been widely acknowledged, yet we do not have a fully reliable method to account for NQE in the MD thermal conductivity calculations. In this work, we will investigate and analyze the performances of a number of path-integral-based quantum MD methods, using ordered ice as a test case. To establish the validity of these methods, we will compare the MD results with the lattice dynamics results, in both classical and quantum limits. Through such a comparison, we will show that methods such as ring polymer MD stand as a good approach for a complex solid with short phonon lifetimes but could be problematic when describing long-living acoustic phonons. In addition, we will show that the rigid water model, which is the state-of-the-art model in the studies of ice/water systems, fails to capture most of the NQEs in ice thermal conductivity. Neglecting librational and translational NQEs leads to essential errors, which clearly demonstrates the importance of a true quantum simulation method that treats all modes at a consistent quantum level.

17.
Proc Natl Acad Sci U S A ; 114(51): E10861-E10870, 2017 12 19.
Artículo en Inglés | MEDLINE | ID: mdl-29203675

RESUMEN

Quantum embedding theory aims to provide an efficient solution to obtain accurate electronic energies for systems too large for full-scale, high-level quantum calculations. It adopts a hierarchical approach that divides the total system into a small embedded region and a larger environment, using different levels of theory to describe each part. Previously, we developed a density-based quantum embedding theory called density functional embedding theory (DFET), which achieved considerable success in metals and semiconductors. In this work, we extend DFET into a density-matrix-based nonlocal form, enabling DFET to study the stronger quantum couplings between covalently bonded subsystems. We name this theory density-matrix functional embedding theory (DMFET), and we demonstrate its performance in several test examples that resemble various real applications in both chemistry and biochemistry. DMFET gives excellent results in all cases tested thus far, including predicting isomerization energies, proton transfer energies, and highest occupied molecular orbital-lowest unoccupied molecular orbital gaps for local chromophores. Here, we show that DMFET systematically improves the quality of the results compared with the widely used state-of-the-art methods, such as the simple capped cluster model or the widely used ONIOM method.

18.
Zhongguo Zhong Yao Za Zhi ; 45(19): 4746-4755, 2020 Oct.
Artículo en Zh | MEDLINE | ID: mdl-33164442

RESUMEN

To systematically evaluate the efficacy and safety of Chinese medicine in the treatment of drug-induced liver injury(DILI). By searching the randomized controlled trials(RCTs) of the Chinese medicine published in CNKI, WanFang, VIP, PubMed, Web of Science, in a time limit from database establishment to May 1, 2020. The bias risk assessment and Meta-analysis were then conducted for the included studies. Seventeen studies were finally included, all of which were RCTs, including 1 407 patients. The experimental group was treated with Chinese herbal medicine decoction or Chinese patent medicine, involving a total of 11 kinds of drugs, and the control group was treated with conventional Western medicine. Meta-analysis results showed that, in terms of treatment effective rate, Yinlan Yigan Granules, Shuganning, Jiangmeiling Capsules, Baidan Shugan Recipe and Sini Shugan Decoction were all superior to Western medicine treatment. In terms of reducing alanine aminotransferase(ALT), Yinlan Yigan Granules, Shuganning, Hugan Jiedu Recipe, Wuzhi Tablets, Wucao Baogan Recipe and Liuwei Wuling Tablets were superior to Western medicine. In terms of reducing aspartate aminotransferase(AST), Shuganning, Hugan Jiedu Recipe, Wucao Baogan Recipe, Liuwei Wuling Tablets and Sini Shugan Decoction were all superior to Western medicine. In terms of reducing total bilirubin(TBiL), Yinlan Yigan Granules, Shuganning, Jiedu Hugan Yin, Wuzhi Tablets, Wucao Baogan Recipe, Baidan Shugan Recipe and Sini Shugan Decoction were all superior to Western medicine treatment. Combined with network Meta-analysis and probability ranking, it can be seen that, Jiangmeiling Capsules, Shuganning, Sini Shugan Decoction and Baidan Shugan Recipe were most likely to be the best drugs to improve the efficiency and reduce ALT, AST, TBiL, respectively, with certain advantages compared to conventional Western medicine treatment. Of the seventeen studies included, eight studies described safety issues, three of which involved the test group, all of which were minor adverse reactions that disappeared after drug withdrawal or symptomatic treatment. However, due to the low quality of the included studies, more high-quality clinical studies are needed for further verification, thus providing more evidence-based medical evidence for Chinese medicine intervention in DILI.


Asunto(s)
Enfermedad Hepática Inducida por Sustancias y Drogas , Medicamentos Herbarios Chinos , Enfermedad Hepática Inducida por Sustancias y Drogas/tratamiento farmacológico , Enfermedad Hepática Inducida por Sustancias y Drogas/etiología , Medicamentos Herbarios Chinos/efectos adversos , Humanos , Medicina Tradicional China , Metaanálisis en Red , Medicamentos sin Prescripción , Resultado del Tratamiento
19.
J Am Chem Soc ; 141(23): 9408-9414, 2019 06 12.
Artículo en Inglés | MEDLINE | ID: mdl-31117669

RESUMEN

Soft porous crystals (SPCs) that exhibit stimuli-responsive dynamic sorption behavior are attracting interest for gas storage/separation applications. However, the design and synthesis of SPCs is challenging. Herein, we report a new type of SPC based on a [2 + 3] imide-based organic cage (NKPOC-1) and find that it exhibits guest-induced breathing behavior. Various gases were found to induce activated NKPOC-1 crystals to reversibly switch from a "closed" nonporous phase (α) to two porous "open" phases (ß and γ). The net effect is gate-opening behavior induced by CO2 and C3 hydrocarbons. Interestingly, NKPOC-1-α selectively adsorbs propyne over propylene and propane under ambient conditions. Thus, NKPOC-1-α has the potential to separate binary and ternary C3 hydrocarbon mixtures, and the performance was subsequently verified by fixed bed column breakthrough experiments. In addition, molecular dynamics calculations and in situ X-ray diffraction experiments indicate that the gate-opening effect is accompanied by reversible structural transformations. The adsorption energies from molecular dynamics simulations aid are consistent with the experimentally observed selective adsorption phenomena. The understanding gained from this study of NKPOC-1 supports the further development of SPCs for applications in gas separation/storage because SPCs do not inherently suffer from the recyclability problems often encountered with rigid materials.

20.
Opt Express ; 27(24): 35448-35467, 2019 Nov 25.
Artículo en Inglés | MEDLINE | ID: mdl-31878716

RESUMEN

We demonstrate a highly sensitive, low-cost, environmental-friendly pressure sensor derived from a wool-based pressure sensor with wide pressure sensing range using wool bricks embedded with a Ag nano-wires. The easy fabrication and light weight allow portable and wearable device applications. Wth the integration of a light-emitting diode possessing multi-wavelength emission, we illustrate a hybrid multi-functional LED-integrated pressure sensor that is able to convert different applied pressures to light emission with different wavelengths. Due to the high sensitivity of the pressure sensor, the demonstration of acoustic signal detection has also been presented using sound of a metronome and a speaker playing a song. This multi-functional pressure sensor can be implemented to technologies such as smart lighting, health care, visible light communication (VLC), and other internet of things (IoT) applications.

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