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  • Open access, Epidemiology  (5)
  • Valence bond (VB) wave functions  (4)
  • Innate Immunity and Inflammation  (3)
  • Physical Chemistry
  • 1
    Electronic Resource
    Electronic Resource
    Valence bond corrected single reference coupled cluster approach (1994)
    Springer
    Theoretical chemistry accounts 89 (1994), S. 33-57 
    Details
    ISSN: 1432-2234
    Keywords: Coupled cluster method ; Valence bond (VB) wave functions ; VB corrected CCSD method ; Cluster analysis ; Correlation effects ; PPP Hamiltonian
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary The recently proposed valence bond (VB) corrected single reference (SR) coupled cluster method with singly and doubly excited cluster components (CCSD) [Paldus and Planelles, Theor Chim Acta 89, 13–31 (1994)] is tested using a number of simple yet typical Pariser-Parr-Pople (PPP) π-electron model systems, including both cyclic and linear polyenes. The cluster analysis of various approximate VB wave functions, obtained with the PPP-VB approach [Li and Paldus, J Mol Struct (Theochem) 229, 249 (1991)], is carried out and the resulting three- and four-body connected cluster components are employed in the VB corrected CCSD method. The cluster structure and the correlation energies obtained are compared to full configuration interaction (FCI) or full VB (FVB) results, representing the exact solutions for these models, and the performance and potential of the CCSD-VB approach are discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01167280
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    Paper (German National Licenses)
    Fulltext
  • 2
    Electronic Resource
    Electronic Resource
    Valence bond corrected single reference coupled cluster approach (1994)
    Springer
    Theoretical chemistry accounts 89 (1994), S. 59-76 
    Details
    ISSN: 1432-2234
    Keywords: Coupled cluster methods ; Valence bond (VB) wave functions ; VB corrected CCSD method ; Cluster analysis ; Correlation effects ; PPP Hamiltonians ; Dissociation ; Bond formation ; Potential energy surfaces
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary The valence bond (VB) corrected single reference (SR) coupled cluster (CC) method [J. Paldus and J. Planelles, Theor. Chim. Acta 89, 13–31 (1994)] with Singly and Doubly excited cluster components (CCSD-VB) is applied to simple Parise-Parr-Pople (PPP) model systems that are capable of simulating chemical bond breaking or formation. Dissociation into both closed and open shell type subsystems is considered. The 3- and 4-body connected cluster components are first determined by cluster analyzing simple PPP-VB wave functions [X. Li and J. Paldus, J. Mol. Structure (Theochem) 229, 249 (1991)] involving only covalent-type structures, and are subsequently employed in the CCSD-VB approach. The results are compared with the full configuration interaction (FCI) or full valence bond (FVB) solutions, representing the exact result for these models, and the potential of the CCSD-VB approach is discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01123870
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    Paper (German National Licenses)
    Fulltext
  • 3
    Electronic Resource
    Electronic Resource
    Valence bond corrected single reference coupled cluster approach (1994)
    Springer
    Theoretical chemistry accounts 89 (1994), S. 33-57 
    Details
    ISSN: 1432-2234
    Keywords: Coupled cluster method ; Valence bond (VB) wave functions ; VB corrected CCSD method ; Cluster analysis ; Correlation effects ; PPP Hamiltonian
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary The recently proposed valence bond (VB) corrected single reference (SR) coupled cluster method with singly and doubly excited cluster components (CCSD) [Paldus and Planelles, Theor Chim Acta 89, 13–31 (1994)] is tested using a number of simple yet typical Pariser-Parr-Pople (PPP) π-electron model systems, including both cyclic and linear polyenes. The cluster analysis of various approximate VB wave functions, obtained with the PPP-VB approach [Li and Paldus, J Mol Struct (Theochem) 229, 249 (1991)], is carried out and the resulting three- and four-body connected cluster components are employed in the VB corrected CCSD method. The cluster structure and the correlation energies obtained are compared to full configuration interaction (FCI) or full VB (FVB) results, representing the exact solutions for these models, and the performance and potential of the CCSD-VB approach are discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01123869
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    Paper (German National Licenses)
    Fulltext
  • 4
    Electronic Resource
    Electronic Resource
    Valence bond corrected single reference coupled cluster approach (1994)
    Springer
    Theoretical chemistry accounts 89 (1994), S. 59-76 
    Details
    ISSN: 1432-2234
    Keywords: Coupled cluster methods ; Valence bond (VB) wave functions ; VB corrected CCSD method ; Cluster analysis ; Correlation effects ; PPP Hamiltonians ; Dissociation ; Bond formation ; Potential energy surfaces
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary The valence bond (VB) corrected single reference (SR) coupled cluster (CC) method [J. Paldus and J. Planelles, Theor. Chim. Acta 89, 13–31 (1994)] with Singly and Doubly excited cluster components (CCSD-VB) is applied to simple Parise-Parr-Pople (PPP) model systems that are capable of simulating chemical bond breaking or formation. Dissociation into both closed and open shell type subsystems is considered. The 3- and 4-body connected cluster components are first determined by cluster analyzing simple PPP-VB wave functions [X. Li and J. Paldus, J. Mol. Structure (Theochem) 229, 249 (1991)] involving only covalent-type structures, and are subsequently employed in the CCSD-VB approach. The results are compared with the full configuration interaction (FCI) or full valence bond (FVB) solutions, representing the exact result for these models, and the potential of the CCSD-VB approach is discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01167281
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    Paper (German National Licenses)
    Fulltext
  • 5
    Electronic Resource
    Electronic Resource
    A preliminary quantum-chemical study of the mechanisms for the reactions of perchlorofluoroethanes with nucleophiles initiated by chlorophilic attacks (1989)
    Chichester : Wiley-Blackwell
    Journal of Physical Organic Chemistry 2 (1989), S. 103-109 
    Details
    ISSN: 0894-3230
    Keywords: Organic Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: A preliminary theoretical study of the mechanisms for the reactions of the perchlorofluoroethanes CF2ClCCl3 (1), CF2ClCCl2F (2) and CF3CCl3 (3), with nucleophiles has been carried out by the MNDO method, following the experimentally suggested process shown in Scheme 1. The unlikely chlorophilic attack in the first step of Scheme 1 has been shown to be feasible for 1, 2 and 3 by analysis of the MO interactions. The second step has been found to be affected by the anionic hyperconjugation which stabilizes the anions CF2ClCCl2- (4), CF2ClCClF- (5) and CF3CCl2- (6) and would make reactions (2) (the second step) unfeasible in gas phase, but in solution reaction (2) may still easily occur for 4 and 5.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/poc.610020203
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    Paper (German National Licenses)
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  • 6
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    Myeloid-derived cullin 3 promotes STAT3 phosphorylation by inhibiting OGT expression and protects against intestinal inflammation (2017)
    Rockefeller University Press
    Details
    Publication Date: 2017-04-04
    Description: Signal transducer and activator of transcription 3 (STAT3) is a key mediator of intestinal inflammation and tumorigenesis. However, the molecular mechanism that modulates STAT3 phosphorylation and activation is not fully understood. Here, we demonstrate that modification of STAT3 with O -linked β- N -acetylglucosamine ( O -GlcNAc) on threonine 717 (T717) negatively regulates its phosphorylation and targets gene expression in macrophages. We further found that cullin 3 (CUL3), a cullin family E3 ubiquitin ligase, down-regulates the expression of the O -GlcNAc transferase (OGT) and inhibits STAT3 O -GlcNAcylation. The inhibitory effect of CUL3 on OGT expression is dependent on nuclear factor E2–related factor-2 (Nrf2), which binds to the Ogt promoter region and increases gene transcription. Myeloid deletion of Cul3 led to defective STAT3 phosphorylation in colon macrophages, which was accompanied by exacerbated colonic inflammation and inflammation-driven tumorigenesis. Thus, this study identifies a new form of posttranslational modification of STAT3, modulating its phosphorylation, and suggests the importance of immunometabolism on colonic inflammation and tumorigenesis.
    Keywords: Innate Immunity and Inflammation
    Print ISSN: 0022-1007
    Electronic ISSN: 1540-9538
    Topics: Medicine
    Published by Rockefeller University Press
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  • 7
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    ICAM-1 controls development and function of ILC2 (2018)
    Rockefeller University Press
    Details
    Publication Date: 2018-08-07
    Description: Group 2 innate lymphoid cells (ILC2s) are emerging as key players in the pathogenesis of allergic airway inflammation. The mechanisms regulating ILC2, however, are not fully understood. Here, we found that ICAM-1 is required for the development and function of ILC2. ICAM-1–deficient ( ICAM-1 –/– ) mice displayed significantly lower levels of ILC2s in the bone marrow and peripheral tissues than wild-type controls. CLP transfer and in vitro culture assays revealed that the regulation of ILC2 by ICAM-1 is cell intrinsic. Furthermore, ILC2s from ICAM-1 –/– mice were functionally impaired, as indicated by the diminished production of type-2 cytokines in response to IL-33 challenge. The reduction in lung ILC2s caused a clear remission of airway inflammation in ICAM-1 –/– mice after administration of papain or Alternaria alternata. We further demonstrate that ILC2 defects caused by ICAM-1 deficiency are due to ERK signaling-dependent down-regulation of GATA3 protein. Collectively, these observations identify ICAM-1 as a novel regulator of ILC2.
    Keywords: Innate Immunity and Inflammation
    Print ISSN: 0022-1007
    Electronic ISSN: 1540-9538
    Topics: Medicine
    Published by Rockefeller University Press
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  • 8
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    Prevalence and risk factors of uncorrected refractive error among an elderly Chinese population in urban China: a cross-sectional study (2018)
    BMJ Publishing
    In: BMJ Open
    Details
    Publication Date: 2018-03-20
    Description: Objectives To investigate the prevalence and risk factors of uncorrected refractive error (URE) in an elderly urban Chinese population in China. Design A population-based cross-sectional study. Methods The study was conducted using a cluster random sample of residents aged 50 years or older living in the Jiangning Road subdistrict, Shanghai, China. All participants underwent a standardised interview and eye examinations, including presenting visual acuity (PVA) and best-corrected visual acuity (BCVA) between November 2012 and February 2013. URE was defined as an improvement of two lines or more in the BCVA compared with the PVA in the better eye of 〈20/40. Results A total of 1999 subjects (an 82.5% response rate) completed both the questionnaire and ophthalmic examination. The prevalence of URE was 20.1% (95% CI 18.0% to 22.2%) in the study sample. After age standardisation, the prevalence of URE in Chinese people aged 50 years or older was 18.7% (95% CI 17.0% to 20.4%). Under multiple logistic regression analysis, older age (per 1-year increase, OR 1.04, 95% CI 1.03 to 1.05) and a lower level of education (OR 1.34, 95% CI 1.07 to 1.69) were significantly related to URE. A history of ocular diseases (OR 0.71, 95% CI 0.55 to 0.92) was a protective factor for URE. Conclusions URE is highly prevalent among the elderly urban Chinese population, which should raise awareness of the URE burden in China to meet the Vision 2020 goal to eliminate preventable blindness.
    Keywords: Open access, Epidemiology
    Electronic ISSN: 2044-6055
    Topics: Medicine
    Published by BMJ Publishing
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  • 9
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    Optimal Thromboprophylaxis in Elderly Chinese Patients with Atrial Fibrillation (ChiOTEAF) registry: protocol for a prospective, observational nationwide cohort study (2018)
    BMJ Publishing
    In: BMJ Open
    Details
    Publication Date: 2018-05-07
    Description: Introduction Atrial fibrillation (AF) is a worldwide healthcare burden that is associated with the ageing population. Elderly patients with AF with multiple comorbidities usually present with a high risk of thromboembolism and bleeding. Limited prospective data are available from Asian cohorts on the epidemiology and complications of AF. The present prospective cohort study aims to explore contemporary antithrombotic strategies among the elderly Chinese population in the new era of non-vitamin K antagonist oral anticoagulants and to compare the clinical characteristics and outcomes between Chinese and European AF populations. Methods and analysis The Optimal Thromboprophylaxis in Elderly Chinese Patients with Atrial Fibrillation (ChiOTEAF) registry will recruit 5000 patients with AF over 65 years of age in China. AF-related risks, including stroke/systemic thromboembolism and bleeding outcomes, will be assessed. Medical history, risk factors, demographic information and management will be collected at baseline, and clinical events during 1 year follow-up will be recorded. Follow-up will be conducted for at least 1 year and then annually thereafter. As our registry has a common protocol to the European Society of Cardiology EURObservational Research Programme AF general registry programme, preplanned analyses comparing the clinical profiles and outcomes will be performed. The ChiOTEAF registry offers an opportunity to provide a better understanding of the clinical profiles and adverse outcomes of patients with AF in China and allow for comparisons with a contemporary European population. Ethics and dissemination Ethics approval was granted by the Central Medical Ethic Committee of Chinese PLA General Hospital (approval no S2014-065-01). The (inter)national research presentations, peer-reviewed publications and media coverage of the research will be sued for dissemination of the results.
    Keywords: Open access, Epidemiology
    Electronic ISSN: 2044-6055
    Topics: Medicine
    Published by BMJ Publishing
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  • 10
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    The epidemiological profile of hysterectomy in rural Chinese women: a population-based study (2017)
    BMJ Publishing
    In: BMJ Open
    Details
    Publication Date: 2017-07-01
    Description: Objectives Hysterectomy is one of the most common surgical procedures performed on women in developed countries; however, little is known about the epidemiology of hysterectomy in low-income to middle-income regions. This study seeks to evaluate the prevalence of hysterectomy and its risk factors in rural China. Methods Questionnaires were collected from 3328 female adults aged 25â"69 years in rural Anyang, China, in 2009â"2011. Hysterectomy status was ascertained by the gynaecologist at the time of cytological test. Univariate and multivariate regression analyses were performed to assess the risk factors for hysterectomy. Results The overall prevalence of hysterectomy was 3.31% (110/3328). Women above the age of 40 years had a higher prevalence of prior hysterectomy, compared with those aged 25â"39 years (5.01% vs 0.33%). Obesity was marginally related with a higher risk of hysterectomy (adjusted OR=1.59; 95%âCI 0.99 to 2.56; body mass index (BMI) â¥28.0 vs 18.5 ⤠BMI 〈24.0). History of prior pregnancy loss conferred a greater risk for hysterectomy (adjusted OR=1.51; 95%âCI 1.02 to 2.23). Of the 75 (68.18%, 75/110) cases who provided further information on hysterectomy, 84.00% (63/75) had undergone total abdominal hysterectomy and 70.67% (53/75) had received surgery for leiomyoma. Conclusions Rural Chinese women had a relatively low prevalence of hysterectomy, and the majority of reported hysterectomies were performed abdominally for leiomyoma. Hysterectomy prevalence differed significantly by age, BMI and history of pregnancy loss. This study expands the current understanding of the epidemiology of hysterectomy in lower resource areas.
    Keywords: Open access, Epidemiology
    Electronic ISSN: 2044-6055
    Topics: Medicine
    Published by BMJ Publishing
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