Models computer-based

MAPPS (NUREG/CR-3634) is a task-oriented, computer-based model for simulating actual processes in maintenance activities. It includes environmental,... 

Research in this area focuses on understanding the chemical, thermal, and fluid-mechanical (behavior of fluids) structure of these types of flames. Recent advances in computer based modeled flames requires the knowledge developed in this type of research for calibration, validation, and prediction. 

Actively try to include materials that are known to be environmentally benign. Estimate the risk of any proposed new material using computer-based models for eco-toxicity and human toxicity. 

W. L., and Rivera, K. E., Facile purification of fibrinogen fragments using a computer-based model with general applicability to the generation of salt gradients, Prot. Expression Purif., 14, 71, 1998. 

Although the condensation of phenol with formaldehyde has been known for more than 100 years, it is only recently that the reaction could be studied in detail. Recent developments in analytical instrumentation like GC, GPC, HPLC, IR spectroscopy and NMR spectroscopy have made it possible for the intermediates involved in such reactions to be characterized and determined (1.-6). In addition, high speed computers can now be used to simulate the complicated multi-component, multi-path kinetic schemes involved in phenol-formaldehyde reactions (6-27) and optimization routines can be used in conjunction with computer-based models for phenol-formaldehyde reactions to estimate, from experimental data, reaction rates for the various processes involved. The combined use of precise analytical data and of computer-based techniques to analyze such data has been very fruitful. 

Steele et al. (1998, p. 220) make the case this way - Thus all of this computer-based model demonstrating the the power of natural selection depends ultimately on Dawkins setting all the selection criteria and the sequential (algorithmic) rules for the desired result of his selection program . 

The representation of nerve cells as symbolic devices such as perceptrons led to the development of the computer-based models termed artificial neural nefworks. Since proteins in general, and enzymes in particular, are capable... 

Any or all of the diastereomeric products 11-14 (Scheme 16.3) could have been formed by cyclization of the a-diazo ester 10, in which only 12 was observed [9]. In an attempt to rationalize this result, we developed a computationally based model for the transition state of the C-H insertion. 

We used our computationally based model to design and assess a series of chiral rho-dium(II) carboxylates. It was quickly apparent that although others achieved some success with chiral monocarboxylates [24, 25], designs based on simple monocarboxylates were too flexible to allow rational design. We are therefore pursuing two complementary strategies (1) the use of ortho-metallated head-to-tail triarylphosphine complexes, and (2) the use of bridging diacids. 

In the past, risk assessment consisted largely of computer-based models written to start from hazard assessment assays, such as chronic toxicity assays on rodents, encompass the necessary extrapolations between species and between high and low doses, and then produce a numerical assessment of the risk to human health. Although the hazard assessment tests and the toxic end points are different, an analogous situation exists in environmental risk assessment. A matter of considerable importance, now getting some belated attention, is the integration of human health and environmental risk assessments. 

Noble, D. and Colatsky, T. J. A return to rational drug discovery computer-based models of cells, organs and systems in drug target identification. Emerging Therapeutic Targets 2000, 4 39 49. 

Because there are so many factors involved in establishing dose pathways and which may be the critical pathway, various dose assessment computer based models have been developed. These models are also used to calculate the dose per unit release of a specified radionuclide for various pathways. The Release Upper Bound, RUB can be evaluated using a dose assessment model. This is done by varying the source term used such that the resulting dose equals the dose constraint or limit. The various exposure scenarios and pathways are also chosen for importance. 

These questions can be answered directly with nanocluster solutes. Some can be easily synthesized and are metastable in solution for experimentally long periods of time. They have structural features in common with aluminum (hydr)oxide minerals so that ideas about reaction pathways at mineral surfaces can be examined in detail. Most importantly, they are sufficiently small that computer-based models can be used to understand the reactions. 

Transparency Criteria. QSARs should be accompanied with full access to the data sets as well as the methods and quality assurance used to generate the data. The apparent sophistication, user-friendliness and flexibility of many publicly available computer-based models may at times convey a false sense of accuracy and a broader range of applicability than the underlying databases and algorithms would justify. Even well validated, technically robust assessment models can be subject to misuse. 

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