Scalability tests

We next consider some examples to demonstrate the scalability of the algorithms described above, focusing on amber99/C-PCM jobs. We set s = 78.4 and (for DESMO calculations) ic = 3.0 A, which equates to a fairly large ionic strength of about 1 mol/L for water at 25°C. The solute cavity is constructed as a pseudo-density 

A quasi-linear solute is a best-case scenario for scalability, so we first examine unfolded alanine polypeptides, (Ala) . Table 11.4 is a strong-scaling analysis for a fixed solute size, (Ala)2so, with a surface grid consisting of 350, 000 points, well beyond the 

Nodes Threads Cores Wall time/sec Parallel efficiency 

Next we investigate weak-scaling parallelism with (Ala) polymers, increasing n in proportion to the number of MPl ranks (Table 11.5). Although the parallel efficiency is not great, calculations 

Nodes Cores Wall time/ sec Parallel efficiency n No. grid points 

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Perhaps a more serious challenge to the scalability of the BioCD is the limit of understanding of what multiple measurements mean biologically. Today, when a doctor orders a panel of clinical tests, perhaps only a dozen or so protein measurements are made. The reason for this small number, in the face of 10,000 available blood proteins, is that doctors would not know what to do with all the measurements that could be made available. Therefore, the prospect of making thousands of analyte measurements per patient today is largely meaningless. 

How can you insure scalability from Stage I to Stage II testing ... 

Insofar as the scale-up of pharmaceutical liquids (especially disperse systems) and semisolids is concerned, virtually no guidelines or models for scale-up have generally been available that have stood the test of time. Uhl and Von Essen [54], referring to the variety of rules of thumb, calculation methods, and extrapolation procedures in the literature, state, Unfortunately, the prodigious literature and attributions to the subject [of scale-up] seemed to have served more to confound. Some allusions are specious, most rules are extremely limited in application, examples give too little data and limited analysis. Not surprisingly, then, the trial-and-error method is the one most often employed by formulators. As a result, serendipity and practical experience continue to play large roles in the successful pursuit of the scalable process. 

There are instances where a qualitative test for comparative or quality control (QC) purposes may be desired and the quantitative test methods used for equipment design or analysis purposes described in the preceding sections are not essential for the flow concerns being assessed. These non-scalable, qualitative tests may be used to measure cenain attributes/characteristics of the bulk solid within a pre-defined range. These attributes may include chemical composition, particle size, color, moisture, and often, flow properties. 

A new optimisation structure (Fig.2) for the scheduling of operational activities in a real-world pipeline network (Fig.l) has been addressed in this paper. In addition, a new computational procedure was developed, the Pre-Analysis module. The real scenario could be addressed mostly due to Pre-Analysis scalability. The considered scenario is particularly complex and involves more nodes and pipes, compared to the one discussed in a previous work [5]. In order to address this scenario, a decomposition approach was used. This decomposition relied on a Resoince Allocation block, which takes into accoimt production/consumption functions and typical lot sizes to determine a set of candidate sequences of pumping. Furthermore, a Pre-Analysis block uses candidate sequences to determine temporal and volume parameters. These parameters were used in a continuous-time MILP model, which indeed determines the short-term scheduling of each batch in each node of the pipeline network. The implemented structure can be used, for instance, to identify system bottlenecks and to test new operational conditions. Computation time has remained at few CPU seconds. The proposed approach have allowed that a monthly planning of production and consumption be detailed in short-time scheduling operations within the considered pipeline network. Thus, operational insights can be derived from the obtained solutions. As an ongoing research, the Pre-Analysis would be used to determine other parameters for the MILP model. 

More than half of small druglike molecules are chiral. The Food and Drug Administration (FDA) requires testing of pure enantiomers. Such testing is most useful early on in drug development. SFC is dramatically superior to HPLC for chiral separations. SFC offers dramatically faster method development and should be the technique of choice for any molecules soluble in organic solvents (i.e., most druglike molecules). Further, unlike capillary electrophoresis, SFC is fully scalable. A method developed at the analytical scale should work equally well at the semiprep level. 

Cartridge and membrane filter systems tested in preliminary studies in our laboratories have proved to be applicable to eukaryotic cell culture processes, i.e. cell removal, semi-continuous culture growth, cell culture concentration and recycling. Present membrane systems are limited in processing volume cartridges are scalable, but have a narrower range of application. 

Stem cell culture will in future become the source of cells for preliminary dmg screening, reducing the need for costly animal experiments [126, 127]. To address the problem of scalability, there is a need to perform tests on stem cells in a highly parallel fashion. Microfluidic devices offer this possibility, while limiting the amount of reagents and exercising precise control over the external cues. High-density microfluidic arrays with 24 x 24 cell chambers have been used for cell... 

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