@misc{HansmannOkamoto1994, author = {Hansmann, Ulrich H. E. and Okamoto, Yuko}, title = {Comparative Study of Multicanonical and Simulated Annealing Algorithms in the Protein Folding Problem.}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-1483}, number = {SC-94-20}, year = {1994}, abstract = {We compare a few variants of the recently proposed multicanonical method with the well known simulated annealing for the effectiveness in search of the energy global minimum of a biomolecular system. For this we study in detail Met-enkephalin, one of the simplest peptides. We show that the new method not only outperforms simulated annealing in the search of the energy groundstate but also provides more statistical-mechanical information about the system.}, language = {en} } @misc{HansmannOkamoto1994, author = {Hansmann, Ulrich H. E. and Okamoto, Yuko}, title = {Multicanonical Approach in Statistical Mechanics of Peptides}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-1601}, number = {SC-94-32}, year = {1994}, abstract = {We test the performance of the multicanonical approach for biological molecules. The simulated molecules are frustrated systems with a complicated energy landscape. The resulting slowing down in simulations is alleviated by our ansatz. We perform a multicanonical simulation of nonpolar amino acids and study their \$\alpha\$-helix propensities. The results are shown to be in agreement with recent experimental results.}, language = {en} }