Computational framework

With a host computer framework, the control package is all in the software. Changing the program can still be agonizing, but the program can be tested off-line. There is more flexibility in the computer system, which can be used for many other purposes, including on-line heat and weight balances. 

Aryl zinc reagents are considerably more reactive than alkylzinc reagents in these catalyzed additions to aldehydes.151 Within the same computational framework, phenyl transfer is found to have about a lOkcal/mol advantage over ethyl transfer.152 This is attributed to participation of the tt orbital of the phenyl ring and to the greater electronegativity of the phenyl ring, which enhances the Lewis acid character of the catalytic zinc. 

Pharkya, P., Burgard, A.P. and Maranas, C.D., OptStrain a computational framework for redesign of microbial production systems. Genome Res., 2004, 14, 2367-2376. 

Lenhard B, Wasserman WW (2002) TFBS computational framework for transcription factor binding site analysis. Biomformatics 18 1135-1136... 

Service-oriented architecture (SOA) is a hot topic these days and is considered by many people to be the enterprise computing framework of the future. In SOA, each software unit runs on a piece of hardware as a service that can be called by many different consumers. For example, a compound registration service can be called by a library enumeration tool and a chemistry e-notebook to fulfill compound registration tasks. The most popular SOA is Web services that are based on HTTP and XML or SOAP standards although SOA as a concept has existed for awhile and is not limited to Web services. SOA has a lot of advantages, the most important of which is code reuse and improved productivity. However, it also presents a lot of challenges. 

Virtually all CFD fire models assume low Mach number flow, which is adequate in typical fire application, but not for high velocity cases and explosions. Inclusion of the compressibility effects in fire simulations would increase the computational cost considerably. One of the few compressible fire models is the Uintah Computational Framework developed at C-SAFE project of the University of Utah [7],... 

These studies can best be carried out in a generalized computational framework applicable over a wide range of feedstocks and capable of accurate predictions of furnace performance. 

Figure 1 shows a computational framework, representing many years of Braun s research and development efforts in pyrolysis technology. Input to the system is a data base including pilot, commercial and literature sources. The data form the basis of a pyrolysis reactor model consistent with both theoretical and practical considerations. Modern computational techniques are used in the identification of model parameters. The model is then incorporated into a computer system capable of handling a wide range of industrial problems. Some of the applications are reactor design, economic and flexibility studies and process optimization and control. 

There are three aspects to consider. First, we summarize briefly the underlying computational framework needed and the general strategy used in the structure determination. Second, we cover the use of 2D, 3D, and 4D methods to permit the sequential assignment of peaks to specific amino acids. Finally, we describe the use of nuclear Overhauser enhancements and spin coupling constants to provide restraints on interproton distances and bond angles, and we indicate how dipolar coupling and chemical shifts can sometimes add further information on molecular conformation. 

GAGs profiles of chemical and enzymatic degradation or modification of GAGs are applied as constraints using a computational framework to reduce the entire GAG sequence space for that given composition to converge on the final sequence or a set of sequences that satisfy all the constraints. 

Synthesizing of process systems with multiple objectives Given the importance and potential impact of early design decisions in synthesis, it is highly desirable to develop computational frameworks that allow the evaluation and determination of trade-offs for a number of different attributes. Besides traditional economic measures, these include operability, safety, and environmental aspects. 

Algorithm Design. Here, the problem has to be addressed from a computational framework viewpoint. Issues such as selection of a model solution scheme (e.g., choice of a differential equation solver, choices of appropriate modules for random number generation, etc.) are addressed at this stage. 

Bio-Computation, Information Processing Technology Office, DARPA. URL http //www.darpa.mil/ipto/solicitations/closed/ 01-26 CBD.htm. Computational framework that enables the construction of sophisticated models of intracellular processes that can be used to predict and control the behavior of living cells. 

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