Based on the relationship between average local ionization energy Ī(r) and electron affinity Ā(r) with electronic Fukui functions, i.e., f−(r) f+(r), respectively, in this paper, we establish a connection nuclear functions beyond frontier molecular orbitals. As consequence of connection, obtain expressions interpreted as variation nucleophilicity or electrophilicity (weighted by orbital functio...

Objective: The purpose of this study is provide an historical arbitrary. The later models, however, assume that the nature context for current behavioral models of hypertension. Methof the eliciting stimulus is a determinant of the cardiovascular ods: A selective sample of the cardiovascular reactivity literaresponse. We describe the increasing complexity of the four ture was reviewed, from 193...

Elucidating chemical reactivity in complex molecular assemblies of a few hundred atoms is, despite the remarkable progress in quantum chemistry, still a major challenge. Black-box search methods to find intermediates and transition-state structures might fail in such situations because of the high-dimensionality of the potential energy surface. Here, we propose the concept of interactive chemic...

9G4(+) IgG Abs expand in systemic lupus erythematosus (SLE) in a disease-specific fashion and react with different lupus Ags including B cell Ags and apoptotic cells. Their shared use of VH4-34 represents a unique system to understand the molecular basis of lupus autoreactivity. In this study, a large panel of recombinant 9G4(+) mAbs from single naive and memory cells was generated and tested a...

BACKGROUND An antibody with cross-reactivity can create unexpected side effects or false diagnostic reports if used for clinical purposes. ERCC1 is being explored as a predictive diagnostic biomarker for cisplatin-based chemotherapy. High ERCC1 expression is linked to drug resistance on cisplatin-based chemotherapy. 8F1 is one of the most commonly used monoclonal antibodies for evaluating ERCC1...

abstract cisplatin was the first of the platinum drugs. second-generation platinum derivative was carboplatin that its efficacy in the treatment of many malignancies is equal to cisplatin, and its toxicity profile is more favorable. here we report on a 50-year-old woman with a history of cervix cancer who developed a severe hypersensitivity reaction (hsr) to carboplatin. she was admitted to the...

the present work reports the detailed b3lyp/6-311++g(d,p) study of most stable transand cisconfigurations photoisomerization in the core system of computational photochemistry-the 5,5'-disubstituted-1,1'-azobis (tetrazole) molecules. all computations were carried out in gas phase attemperature 293.15 k and pressure 1 atm. firstly; the potential energy surface (pes) of the groundstate ...

angiotensin-converting enzyme (ace) inhibitors appear to correct many of the abnormalities associated with the vascular dysfunction found in diabetic patients. in this respect, quinapril is a unique ace inhibitor with multiple protective effects. the present study was carried out to investigate the effect of intraperitoneal administration of quinapril on the aortic reactivity of streptozotocin ...

Recent developments in the Integral Data Assimilation (IDA) methods within Bayesian framework have been achieved at CEA to tackle problem of correlated experiments (through technological uncertainties) and neutron transport model numerical effects. Hence, reference Monte-Carlo deterministic calculations (TRIPOLI4 ® APOLLO3 ) are used together solve equations get sensitivity profiles. Furthermor...

Transient fuel behavior in a Light Water-cooled Reactor core depends on nuclear properties (Doppler broadening, moderation ratio, and, sometimes, neutron gas temperature etc.) and variations of thermal-physics parameters (temperature distributions, elongation moderator density). Usually, rough reactor analysis one ignores the very details distributions largely staying frame so-called adiabatic ...