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Subsequent Modeling (subsequent + modeling)
Selected AbstractsBinding site on human immunoglobulin G for the affinity ligand HWRGWVJOURNAL OF MOLECULAR RECOGNITION, Issue 3 2010Haiou Yang Abstract Affinity ligand HWRGWV has demonstrated the ability to isolate human immunoglobulin G (hIgG) from mammalian cell culture media. The ligand specifically binds hIgG through its Fc portion. This work shows that deglycosylation of hIgG has no influence on its binding to the HWRGWV ligand and the ligand does not compete with Protein A or Protein G in binding hIgG. It is suggested by the mass spectrometry (MS) data and docking simulation that HWRGWV binds to the pFc portion of hIgG and interacts with the amino acids in the loop Ser383,Asn389 (SNGQPEN) located in the CH3 domain. Subsequent modeling has suggested a possible three-dimensional minimized solution structure for the interaction of hIgG and the HWRGWV ligand. The results support the fact that a peptide as small as a hexamer can have specific interactions with large proteins such as hIgG. Copyright © 2009 John Wiley & Sons, Ltd. [source] Collation, assessment and analysis of literature in vitro data on hERG receptor blocking potency for subsequent modeling of drugs' cardiotoxic propertiesJOURNAL OF APPLIED TOXICOLOGY, Issue 3 2009Sebastian Polak Abstract The assessment of the torsadogenic potency of a new chemical entity is a crucial issue during lead optimization and the drug development process. It is required by the regulatory agencies during the registration process. In recent years, there has been a considerable interest in developing in silico models, which allow prediction of drug,hERG channel interaction at the early stage of a drug development process. The main mechanism underlying an acquired QT syndrome and a potentially fatal arrhythmia called torsades de pointes is the inhibition of potassium channel encoded by hERG (the human ether-a-go-go-related gene). The concentration producing half-maximal block of the hERG potassium current (IC50) is a surrogate marker for proarrhythmic properties of compounds and is considered a test for cardiac safety of drugs or drug candidates. The IC50 values, obtained from data collected during electrophysiological studies, are highly dependent on experimental conditions (i.e. model, temperature, voltage protocol). For the in silico models' quality and performance, the data quality and consistency is a crucial issue. Therefore the main objective of our work was to collect and assess the hERG IC50 data available in accessible scientific literature to provide a high-quality data set for further studies. Copyright © 2008 John Wiley & Sons, Ltd. [source] DESCRIPTIVE ANALYSIS OF COMMERCIALLY AVAILABLE CREAMY STYLE PEANUT BUTTERS,JOURNAL OF SENSORY STUDIES, Issue 5 2002KAY L. McNEILL ABSTRACT This study was undertaken to establish category and product descriptive characteristics of commercial creamy style peanut butters for use in subsequent modeling of consumer response. An established descriptive lexicon for peanut flavor was modified with additional appearance and texture terminology to describe these samples. To determine the full category space for the appearance, flavor and texture characteristics for commercial creamy style peanut butters, a highly trained descriptive panel screened 42 brands. A subset of 22 peanut butters was identified which represented the available range of appearance, flavor and texture variations and determined the product category. These 22 commercial creamy style peanut butters were subsequently evaluated and quantitatively described using 4 appearance, 19 flavor and 12 texture descriptors. Using both hierarchical clustering and principal component analysis, 4 logical associative groupings of products were identified: store and name brands, natural brands, reduced fat brands, and some store or name brands with unique or unusual appearance, flavor or texture characteristics. Omission of products with redundant characteristics within a factor grouping enabled further reduction to 15 products for subsequent quantitative consumer testing to establish a model for descriptive analysis as a predictor of consumer research responses. [source] Comparative velocity investigations in cerebral arteries and aneurysms: 3D phase-contrast MR angiography, laser Doppler velocimetry and computational fluid dynamicsNMR IN BIOMEDICINE, Issue 8 2009Dorothea I. Hollnagel Abstract In western populations, cerebral aneurysms develop in approximately 4% of humans and they involve the risk of rupture. Blood flow patterns are of interest for understanding the pathogenesis of the lesions and may eventually contribute to deciding on the most efficient treatment procedure for a specific patient. Velocity mapping with phase-contrast magnetic resonance angiography (PC-MRA) is a non-invasive method for performing in vivo measurements on blood velocity. Several hemodynamic properties can either be derived directly from these measurements or a flow field with all its parameters can be simulated on the basis of the measurements. For both approaches, the accuracy of the PC-MRA data and subsequent modeling must be validated. Therefore, a realistic transient flow field in a well-defined patient-specific silicone phantom was investigated. Velocity investigations with PC-MRA in a 3,Tesla MR scanner, laser Doppler velocimetry (LDV) and computational fluid dynamics (CFD) were performed in the same model under equal flow conditions and compared to each other. The results showed that PC-MRA was qualitatively similar to LDV and CFD, but showed notable quantitative differences, while LDV and CFD agreed well. The accuracy of velocity quantification by PC-MRA was best in straight artery regions with the measurement plane being perpendicular to the primary flow direction. The accuracy decreased in regions with disturbed flow and in cases where the measurement plane was not perpendicular to the primary flow. Due to these findings, it is appropriate to use PC-MRA as the inlet and outlet conditions for numerical simulations to calculate velocities and shear stresses in disturbed regions like aneurysms, rather than derive these values directly from the full PC-MRA measured velocity field. Copyright © 2009 John Wiley & Sons, Ltd. [source] | ||||||||||