Artículos de revistas
A Ga-simplex Hybrid Algorithm For Global Minimization Of Molecular Potential Energy Functions
Registro en:
Annals Of Operations Research. , v. 138, n. 1, p. 189 - 202, 2005.
2545330
10.1007/s10479-005-2453-2
2-s2.0-24144502476
Autor
Barbosa H.J.C.
Lavor C.C.
Raupp F.M.P.
Institución
Resumen
In this paper we propose a hybrid genetic algorithm for minimizing molecular potential energy functions. Experimental evidence shows that the global minimum of the potential energy of a molecule corresponds to its most stable conformation, which dictates its properties. The search for the global minimum of a potential energy function is very difficult since the number of local minima grows exponentially with molecule size. The proposed approach was successfully applied to two cases: (i) a simplified version of more general molecular potential energy functions in problems with up to 100 degrees of freedom, and (ii) a realistic potential energy function modeling two different molecules. © 2005 Springer Science + Business Media, Inc. 138 1 189 202 Davis, L., (1991) Handbook of Genetic Algorithms, , Van Nostrand Reinhold Eshelman, L.J., Schaffer, J.D., Real coded genetic algorithms and interval schemata (1993) Foundations of Genetic Algorithms, 2. , D. Whitley (ed.), San Mateo, CA: Morgan Kaufmann Floudas, C.A., Klepeis, J.L., Pardalos, P.M., Global optimization approaches in protein folding and peptide docking (1999) DIMACS Series in Discrete Mathematics and Theoretical Computer Science, , American Mathematical Society Harp, S.A., Samad, T., Guha, A., Towards the genetic synthesis of neural networks (1989) Proc. of the Third Int. Conf. on Genetic Algorithms and Their Applications, , J.D. Schaffer (ed.), San Mateo, CA: Morgan Kaufmann Holland, J.H., (1975) Adaptation in Natural and Artificial Systems, , University of Michigan Press, Ann Arbor Lavor, C., Maculan, N., A function to test methods applied to global minimization of potential energy of molecules (2004) Numerical Algorithms, 35, pp. 287-300 Maranas, C.D., Floudas, C.A., Global minimum potential energy conformations of small molecules (1994) J. Global. Opt., 4, pp. 135-170 Maranas, C.D., Floudas, C.A., A deterministic global optimization approach for molecular structure determination (1994) J. Chem. Phys., 100, pp. 1247-1261 Mathias, K., Staged hybrid genetic search for seismic data imaging (1994) Proc. of IEEE World Congress on Evolutionary Computation, , D. Fogel and Z. Michalewicz (eds.), Piscataway, NJ, USA Michalewicz, Z., (1992) Genetic Algorithms + Data Structures = Evolution Programs, , New York: Springer-Verlag Michalewicz, Z., Schoenauer, M., Evolutionary algorithms for constrained parameter optimization problems (1996) Evolutionary Computation, 4, pp. 1-32 Nelder, J.A., Mead, R., A simplex method for function minimization (1965) Computer Journal, 7, pp. 308-313 Pardalos, P.M., Shalloway, D., Xue, G.L., Optimization methods for computing global minima of nonconvex potential energy functions (1994) J. Global Optim., 4, pp. 117-133 Press, W.H., (1992) Numerical Recipes, Second Edition, , Cambridge University Press Radcliffe, N.J., Surry, P.D., (1994) Formal Memetic Algorithms, Evolutionary Computing: AISB Workshop, , T.C. Fogarty (ed.), LNCS 865. Springer-Verlag Smith, S., The simplex method and evolutionary algorithms (1998) Proc. of the 5th Int. Conf. on Evolutionary Computation, , Anchorage, Alaska Spendley, W., Hext, G.R., Himsworth, F.R., Sequential application of simplex designs in optimization and evolutionary operation (1962) Technometrics, 4, pp. 441-461 Wales, D.J., Scheraga, H.A., Global optimization of clusters, crystals and biomolecules (1999) Science, 285, pp. 1368-1372 Whitley, D., The GENITOR algorithm and selective pressure (1989) Proc. of the Third Int. Conf. on Genetic Algorithms and Their Applications, , J.D. Schaffer (ed.), CA: Morgan Kaufmann, San Mateo Yen, J., A hybrid approach to modeling metabolic systems using a genetic algorithm and simplex method (1998) IEEE Transactions on Systems, Man. and Cybernetics - Part B: Cybernetics, 28, pp. 1205-1210