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KMID : 1059520000440030281
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Journal of the Korean Chemical Society
2000 Volume.44 No. 3 p.281 ~ p.285
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Synthesis and Properties of Fe(TCNQ)SO42H20 and Fe(TCNQ)2 2.5H20 (TCNQ=7,7,8,8-Tetracyano-p-quinodimethane)
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김영인:Kim Young-Inn
박은정:Park Eun-Jung/이홍우:Lee Hong-Woo/최성낙:Choi Sung-Nak
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Abstract
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We varied recombination method of genetic algorithm (GA), i.e., crossover step, to compare efficiency of these methods, and to find more optimum GA method. In one method (A), we select two conformations (parents) to be recombined by systematic combination of lowest energy conformations, and in the other (B), we select them in a ratio proportional to the energy of the conformation. Second variation lies in how to select crossover point.First, we select it randomly (1). Second, we select range of residues where internal energy of the molecule does not vary for more than two residues, select randomly among such regions, and we select either the first (2a) or the second residue (2b) from the N-terminal side, or the first (2c) or the second residue (2d) from the C-terminal side in the selected region for crossover point. Third, we select longest such region, and select such residue (as cases 2) (3a, 3b, 3c or 3d) of the region. These methods were tested in a 2-dimensional lattice system for 8 dif-ferent sequences (the same ones used by Unger and Moult., 1993). Results show that compared to Unger and Moult’s result (UM) which corresponds to B-1 case, our B-1 case performed similarly in overall. There are many cases where our new methods performed better than UM for some different sequences. When cooling factor affecting higher energy conformation to be accepted in Monte Carlo step was reduced, our B-1 and other cases performed better than UM; we found lower energy conformers, and found same energy conformers in a smaller steps. We discuss importance of cooling factor variation in Monte Carlo simulations of protein folding for different proteins. (A) method tends to find the minimum conformer faster than (B) method, and (3) method is superior or at least equal to (1) method.
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KEYWORD
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