Computer-aided methodologies

The term modeling covers widely different calculational (computer-aided) methodologies and tools used to handle complex sets of equations and large numbers of iterative calculations. We have chosen to include three such modeling issues in this section, although they may have little in common in aim, methodology, and computer intensiveness Defect structures, flux systems, and atomic simulations. 

Grosdidier, P., and M. Morari, A Computer-Aided Methodology for the Design of Decentralized Controllers, Comput. Chem. Eng., 11, 423 (1987). 

In order to develop intelligent, computer-aided systems with systematic and sound methodologies for the automatic creation of mental models of process operations, we need to resolve the following two and interrelated issues ... 

Klebe, G., Mietzner, T., Weber, F. Methodological developments and strategies for a fast flexible superposition of drug-size molecules. J. Comput.-Aided Mol. Des. 1999, 13, 35 9. 

Towards the Convergence of Theory and Practice A Technology Guide for Schedul-ing/Planning Methodology. Proceedings of 3rd Conference on Foundations of Computer-Aided Process Operations (FOCAPO), CACHE, New York,... 

Pekny, J.F. and Reklaitis, G.V. (1998) Towards the convergence of theory and practice A technology guide for schedul-ing/planning methodology. Proceedings of the third international conference on foundations of computer-aided process operations, pp. 91-111. 

Combinatorial chemistry, 7 380-434 8 400—401 13 283-284. See also High-throughput experimentation applications, 7 381-383 commercial environment, 7 387-389 methodology, 7 383-387 microwaves in, 16 548-552 nomenclature, 7 380 polymers, 7 405—413 Combinatorial libraries, 12 515-517 Combinatorial methods, 7 380 Combinatorial optimization approach, in computer-aided molecular design, 26 1037... 

Karunanithi, A.T., Achenie, L.E.K., Gani, R., (2005). A new decomposition-based computer aided molecular/mixture design methodology for the design of optimal solvents and solvent mixtures. Ind. Eng. Chem. Res., 44(13), 4785-4797. 

L. Constantine, K. Bagherpour, R. Gani, J.A. Klein D.T. Wu, 1996, Computer Aided product design Problem formulations, methodology and applications, Computers Chemical Engineering, 20 (6/7), 685-702. 

Nissink, J.W.M., Verdonk, M.L., and Klebe, G. Simple knowledge-based descriptors to predict protein-ligand interactions. Methodology and validation. /. Comput.-Aided Mol. Des. 2000, 14, 787-803. 

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