Computing: grid

The graphics history section highlights the rapid change in computer hardware. Current platforms will certainly also become obsolete. Grid computing over the internet will probably become prevalent. 

Over a macroscopic filter area these incoherent jumps would average out each other leading to a smooth evolution of the pressure drop as that in Fig. 14. The type of simulation shown in Fig. 19 is expected to be largely applicable in the near future for industrial use exploiting grid-computing environments (http //www.unizar.es/flowgrid/). 

T. V. Pham, P. M. Dew, L. M. S. Lau, and M. J. Pilling. 2006. Enabling e-research in combustion research community, in 2nd IEEE International Conference on e-Science and Grid Computing (e-Science 06), IEEE Computer Society Press. 

A multiatom probe usually finds pairs of minima which would correspond in this example to the two oxygens of the carboxylate group. Of course the computation for a multi-atom probe takes somewhat longer than the map for a simpler probe, but the force field was written explicitly for the program and so GRID computations are never particularly time consuming. 

Peric, M., Kessler, R. and Scheuerer, G. (1988), Comparison of finite volume numerical methods with staggered and collocated grids, Comput. Fluids, 16(4), 389-403. 

Anderson DP (2004) BOINC a system for public-resource computing and storage. In 5th IEEE/ACM international workshop on grid computing. IEEE Comput Soc, Los Alamitos Janin J, Wodak S, Levitt M, Maigret B (1978) Conformation of amino acid sidechains in proteins. J Mol Biol 125 357-386... 

There is a constant demand for new algorithms, new and improved data visualization techniques, new computing platforms (such as grid computing), and new business models for the industry. 

The calculation for neocarzinostatin took about a month with 20 of 1.6 GHz Pentium 4 CPUs scheduled by SUN GRID engine. The computation time can be easily reduced by advanced CPUs and an increased number of GRID computing nodes. In the near future, the computation time for this size of calculations will be days or hours, and can become a routine process with full automation. If the calculation becomes a routine, there will be no need to care about differences in calculation qualities of the PDB coordinates (Section 2). By distance constraint files, the structures can be easily reproduced with equal calculation qualities. For this purpose, the deposition of the constraints file in the PDB is very important. The constraints file and order parameters (if available in the Biological Magnetic Resonance Data Bank) will be able to describe a unique NMR structural potentiality with dynamics as discussed in Section 10. 

It is noteworthy that the comprehensive conformational search depends on the structural distribution in the space and does not depend on individual calculated conformers. The possible drop out of structures in the calculation does not have an impact on the result ensemble, as far as the drop out occurs randomly and the number of drop outs is ignorable compared to the total number of random structures. This means very small systematic bias compared to the effect of the conventional number of initial structures (typically about 100, see Section 6.3). This approach thus requires a great number of independent calculations that are easily performed by the GRID computing. 

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